Table S2. Docking of Native Ligands to Their Targets

Table S2. Docking of native ligands to their targets.

Lingand Name / dGcalc, kcal/mol / Docked Correctlya / PDBb / Target
(2S)-1-({4-[(diethoxyphosphoryl)methyl]phenyl}amino)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-oxopropan-2-aminium / -13.1 / true / false / ADRB2
(2S)-1-({4-[2-(dimethylammonio)ethoxy]phenyl}amino)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-oxopropan-2-aminium / -13.1 / false / false / ADRB2
(2S)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)amino]-1-oxopropan-2-aminium / -12.9 / false / false / ADRB2
(2S)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-oxo-1-({4-[(propylamino)carbonyl]phenyl}amino)propan-2-aminium / -12.5 / false / false / ADRB2
(2S)-1-({3-[2-(dimethylammonio)ethoxy]phenyl}amino)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-oxopropan-2-aminium / -12.3 / true / false / ADRB2
(2S)-1-[(3-bromophenyl)amino]-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-oxopropan-2-aminium / -12.3 / false / false / ADRB2
(2S)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-oxo-1-[(4-phenoxyphenyl)amino]propan-2-aminium / -12.2 / false / false / ADRB2
(2S)-N-(4-chlorophenyl)-2-[((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)amino]-2-(4-methoxyphenyl)acetamide / -11.8 / true / false / ADRB2
(2S)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-[(3-methoxyphenyl)amino]-1-oxopropan-2-aminium / -11.6 / true / false / ADRB2
(1S)-2-(1,3-benzodioxol-5-ylamino)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-1-(4-methoxyphenyl)-2-oxoethanaminium / -11.5 / true / false / ADRB2
(2S)-1-{[3-(ammoniomethyl)phenyl]amino}-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-oxopropan-2-aminium / -11.5 / true / false / ADRB2
(2S)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-[(3-methylphenyl)amino]-1-oxopropan-2-aminium / -11.4 / true / false / ADRB2
(2S)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-[(2-methylphenyl)amino]-1-oxopropan-2-aminium / -11.3 / true / false / ADRB2
(2S)-1-[(4-chlorophenyl)amino]-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-oxopropan-2-aminium / -11.3 / true / false / ADRB2
N-{2-hydroxy-5-[(1S,4R)-1-hydroxy-4-(4-methoxyphenyl)-5-phenylpentyl]phenyl}methanesulfonamide / -11.0 / true / false / ADRB2
(2S)-1-[(3-chlorophenyl)amino]-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-oxopropan-2-aminium / -11.0 / true / false / ADRB2
(2S)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-1-[(4-hydroxyphenyl)amino]-2-(4-methoxyphenyl)-1-oxopropan-2-aminium / -11.0 / true / false / ADRB2
(2S)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-[(4-methylphenyl)amino]-1-oxopropan-2-aminium / -10.9 / true / false / ADRB2
(2S)-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-1-[(3-hydroxyphenyl)amino]-2-(4-methoxyphenyl)-1-oxopropan-2-aminium / -10.9 / true / false / ADRB2
N-{(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}-6-(4-phenylbutoxy)hexan-1-aminium / -10.8 / true / false / ADRB2
(2S)-1-{[3-(carboxymethoxy)phenyl]amino}-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-oxopropan-2-aminium / -10.7 / true / false / ADRB2
(2S)-1-anilino-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-oxopropan-2-aminium / -10.7 / true / false / ADRB2
N-[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]-2-methyl-5-phenylpentan-2-aminium / -10.7 / true / false / ADRB2
(1S)-2-anilino-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-1-(4-methoxyphenyl)-2-oxoethanaminium / -10.6 / true / false / ADRB2
(2S)-1-[(3-carboxyphenyl)amino]-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-2-(4-methoxyphenyl)-1-oxopropan-2-aminium / -10.6 / true / false / ADRB2
(1S)-2-amino-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-1-(4-methoxyphenyl)-2-oxoethanaminium / -10.5 / true / false / ADRB2
(1S)-2-amino-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-1-(4-methoxyphenyl)-2-oxoethanaminium / -10.5 / true / false / ADRB2
(2S)-N-[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]-1-(4-methoxyphenyl)propan-2-aminium / -9.9 / true / false / ADRB2
N-[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]-2-phenylpropan-2-aminium / -9.6 / true / false / ADRB2
N-[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]-2-methyl-1-phenylpropan-2-aminium / -9.5 / true / false / ADRB2
(2S)-1-anilino-2-[4-(difluoromethoxy)phenyl]-N-((2R)-2-hydroxy-2-{4-hydroxy-3-[(methylsulfonyl)amino]phenyl}ethyl)-1-oxopropan-2-aminium / -9.4 / true / false / ADRB2
(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)-N-(2-phenylethyl)ethanaminium / -9.2 / true / false / ADRB2
(2R)-N-[2-(3,4-dihydroxyphenyl)ethyl]-4-(4-hydroxyphenyl)butan-2-aminium / -9.0 / true / false / ADRB2
(2S)-3-(9H-carbazol-4-yloxy)-N-[(1S)-2-fluoro-1-methylethyl]-2-hydroxypropan-1-aminium / -8.7 / true / false / ADRB2
(2S)-3-[(2-cyano-3-iodo-1H-indol-4-yl)oxy]-2-hydroxy-N-isopropylpropan-1-aminium / -8.7 / true / false / ADRB2
N-[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]-2-methylbutan-2-aminium / -8.6 / false / false / ADRB2
(2S)-3-(9H-carbazol-4-yloxy)-N-[(1R)-2-fluoro-1-methylethyl]-2-hydroxypropan-1-aminium / -8.4 / true / false / ADRB2
N-{(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl}-2-methylpropan-2-aminium / -8.3 / true / false / ADRB2
N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]-2-methyl-1-phenylpropan-2-aminium / -8.2 / true / false / ADRB2
(2S,3R)-3-hydroxy-N-isopropyl-4-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]butan-2-aminium / -8.2 / true / false / ADRB2
N-[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]propan-1-aminium / -7.5 / true / false / ADRB2
N-[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1,2-dihydroquinolin-5-yl)ethyl]propan-2-aminium / -7.5 / true / false / ADRB2
(2S)-2-hydroxy-N-isopropyl-3-(1-naphthyloxy)propan-1-aminium / -7.4 / true / false / ADRB2
(2S)-3-(2-allylphenoxy)-2-hydroxy-N-isopropylpropan-1-aminium / -7.3 / true / false / ADRB2
(2S)-2-hydroxy-3-(1H-indol-4-yloxy)-N-isopropylpropan-1-aminium / -7.1 / true / false / ADRB2
(2R)-2-hydroxy-3-(1H-indol-4-yloxy)-N-isopropylpropan-1-aminium / -7.0 / true / false / ADRB2
N-[(2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]propan-2-aminium / -6.9 / false / false / ADRB2
2-(3,4-dihydroxyphenyl)ethanaminium / -5.2 / true / false / ADRB2
N-carbamimidoyl-1-[[3-(trifluoromethyl)phenyl]methylsulfanyl]methanimidamide / -9.9 / true / true / DHFR
2-[[4-[[4-[(2,4-diamino-5-methyl-pyrido[5,6-e]pyrimidin-6-yl)meth​ylamino]benzoyl]amino]-5-hydroxy-5-oxo-pentyl]carbamoyl]benzoic a​cid / -13.1 / true / false / DHFR
2-[[(4S)-4-[[4-[(2,4-diaminopyrido[6,5-e]pyrimidin-6-yl)methylami​no]benzoyl]amino]-5-hydroxy-5-oxo-pentyl]carbamoyl]benzoic acid / -13.5 / true / false / DHFR
2-[[4-[[4-[(2,4-diaminoquinazolin-6-yl)methylamino]benzoyl]amino]​-5-hydroxy-5-oxo-pentyl]carbamoyl]benzoic acid / -8.0 / true / false / DHFR
2-[[4-[[4-[(2,4-diamino-5-methyl-quinazolin-6-yl)methylamino]benz​oyl]amino]-5-hydroxy-5-oxo-pentyl]carbamoyl]benzoic acid / -10.9 / true / false / DHFR
2-[[4-[[4-[(2,4-diamino-5-chloro-quinazolin-6-yl)methylamino]benz​oyl]amino]-5-hydroxy-5-oxo-pentyl]carbamoyl]benzoic acid / -9.9 / true / false / DHFR
2-[[4-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5​-hydroxy-5-oxo-pentyl]carbamoyl]benzoic acid / -13.6 / true / false / DHFR
N-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)-L-glutamic acid / -8.4 / true / false / DHFR
[5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2​-yl]methyl phosphono hydrogen phosphate / -7.3 / false / false / DHFR
5-(4-chlorophenyl)-6-ethyl-pyrimidine-2,4-diamine / -9.7 / true / true / DHFR
6-ethyl-5-phenyl-pyrimidine-2,4-diamine / -13.6 / true / true / DHFR
(2S)-2-[[4-[2-[(6R)-2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pyrido[5,6-e]pyrimidin-6-yl]ethyl]phenyl]carbonylamino]pentanedioic acid / -5.8 / true / true / DHFR
5-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxy-phenoxy]pentanoic acid / -11.3 / true / true / DHFR
6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-phenyl]hex-5-ynoic acid / -11.8 / true / true / DHFR
N6-methyl-N6-[(3,4,5-trimethoxyphenyl)methyl]pyrido[5,6-e]pyrimidine-2,4,6-triamine / -11.2 / true / true / DHFR
(2S)-2-[[4-[(2-amino-4-oxo-1H-pyrido[5,6-e]pyrimidin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid / -5.7 / false / true / DHFR
(2S)-2-[[4-[[(6S)-2-amino-5-methanoyl-4-oxo-1,6-dihydropteridin-6-yl]methylamino]phenyl]carbonylamino]pentanedioic acid / -11.7 / true / true / DHFR
(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic acid / -7.6 / false / true / DHFR
(2S)-2-[[4-[2-(2-amino-4-methyl-7H-pyrrolo[4,5-e]pyrimidin-5-yl)ethyl]phenyl]carbonylamino]pentanedioic acid / -9.3 / true / true / DHFR
N-{4-[[(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)methyl](methyl)amino]benzoyl}-L-glutamic acid / -12.2 / true / false / DHFR
5-(4-methoxyphenoxy)quinazoline-2,4-diamine / -7.9 / true / true / DHFR
(2S)-2-[[4-[(2,4-diaminopteridin-1-ium-6-yl)methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid / -8.6 / false / true / DHFR
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid / -11.4 / true / true / DHFR
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2R,3S,4R,5R)-5-(3-carbamothioylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate / -7.4 / true / true / DHFR
(2R)-6-[[methyl-(3,4,5-trimethoxyphenyl)amino]methyl]-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine / -13.4 / true / true / DHFR
3,5-dihydroxybenzoic acid / -6.0 / true / true / DHODH
2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide / -8.5 / true / true / DHODH
2-[4-(4-chlorophenyl)cyclohexyl]-3-hydroxynaphthoquinone / -12.9 / true / false / DHODH
2-({[3'-(difluoromethoxy)-3-fluorobiphenyl-4-yl]amino}carbonyl)cyclopent-1-ene-1-carboxylic acid / -11.8 / true / false / DHODH
2-({[2,3,5,6-tetrafluoro-3'-(trifluoromethoxy)biphenyl-4-yl]amino}carbonyl)cyclopent-1-ene-1-carboxylic acid / -13.5 / true / false / DHODH
3-{[(3-chloro-3'-methoxybiphenyl-4-yl)amino]carbonyl}thiophene-2-carboxylic acid / -12.2 / true / false / DHODH
2-(3,3-dichloroprop-2-en-1-yl)-3-hydroxynaphthoquinone / -10.0 / true / false / DHODH
3-aminocarbonyl-5-(4-phenylphenyl)benzoic acid / -9.2 / true / true / DHODH
2-[[2-fluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid / -12.9 / true / true / DHODH
6-fluoro-3-methyl-2-(4-phenylphenyl)quinoline-4-carboxylic acid / -10.0 / false / true / DHODH
2-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid / -13.4 / true / true / DHODH
3-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]thiophene-2-carboxylic acid / -12.2 / true / true / DHODH
3-[[2,6-difluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]thiophene-2-carboxylic acid / -13.3 / true / true / DHODH
2-[[2,3,5,6-tetrafluoro-4-[3-(trifluoromethoxy)phenyl]phenyl]carbamoyl]cyclopenta-1,3-diene-1-carboxylic acid / -13.9 / true / true / DHODH
2,6-dioxo-3H-pyrimidine-4-carboxylic acid / -5.9 / true / true / DHODH
4,6-dioxo-1,3,5-triazinane-2-carboxylic acid / -5.4 / true / true / DHODH
(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid / -10.9 / true / true / HMG-CoAR
(3R,5R)-7-[3-(4-fluorophenyl)-1-propan-2-yl-indol-2-yl]-3,5-dihydroxy-heptanoic acid / -9.3 / true / true / HMG-CoAR
(3R,5R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxy-heptanoic acid / -11.0 / true / true / HMG-CoAR
(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid / -11.9 / true / true / HMG-CoAR
(3R,5R)-7-[3,4-bis(4-fluorophenyl)-5-(phenylcarbamoyl)-1-propan-2-yl-pyrrol-2-yl]-3,5-dihydroxy-heptanoic acid / -12.2 / true / true / HMG-CoAR
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate / -9.6 / false / true / HMG-CoAR
(3R,5S,6E)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxymethyl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid / -9.6 / true / false / HMG-CoAR
(3R,5R)-7-[4-(4-fluorophenyl)-2-(methyl-methylsulfonyl-amino)-6-propan-2-yl-pyrimidin-5-yl]-3,5-dihydroxy-heptanoic acid / -9.9 / true / true / HMG-CoAR
(3R,5R)-7-[1-(4-fluorophenyl)-4-oxo-5-phenyl-3-propan-2-yl-pyrrolo[5,4-c]quinolin-2-yl]-3,5-dihydroxy-heptanoic acid / -12.7 / true / true / HMG-CoAR
(3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-propan-2-yl-5,6-dihydro-4H-pyrrolo[5,4-c]azepin-2-yl]-3,5-dihydroxy-heptanoic acid / -12.4 / true / true / HMG-CoAR
(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate / -9.3 / true / false / HMG-CoAR
(1S,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]ethyl}-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl (2S)-2-methylbutanoate / -8.9 / false / false / HMG-CoAR
(3S,5R,6E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid / -11.6 / true / false / HMG-CoAR
(3R,5R)-3,5-dihydroxy-7-((1S,2S,6S,8S,8aR)-6-hydroxy-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)heptanoic acid / -9.5 / true / false / HMG-CoAR
(3R,5R)-7-[2-(4-fluorophenyl)-4-morpholin-4-ylsulfonyl-3-phenyl-5-propan-2-yl-pyrrol-1-yl]-3,5-dihydroxy-heptanoic acid / -10.4 / true / false / HMG-CoAR
(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxy-heptanoic acid / -10.8 / true / false / HMG-CoAR
(2S)-1-[4-(benzyloxy)phenyl]-3-[[(4-carboxybutoxy)carbonyl](hydroxy)amino]propan-2-aminium / -13.0 / true / false / LTA4H
(2S)-1-[4-(benzyloxy)phenyl]-3-[(5-carboxypentanoyl)(hydroxy)amino]propan-2-aminium / -12.9 / true / false / LTA4H
(2R)-1-[4-(benzyloxy)phenyl]-3-[hydroxy(6-methoxy-6-oxohexanoyl)amino]propan-2-aminium / -12.6 / true / false / LTA4H
(2R)-1-[4-(benzyloxy)phenyl]-3-[(4-carboxybutanoyl)(hydroxy)amino]propan-2-aminium / -12.9 / true / false / LTA4H
(2R)-1-[4-(benzyloxy)phenyl]-3-[hydroxy(5-methoxy-5-oxopentanoyl)amino]propan-2-aminium / -12.4 / true / false / LTA4H
(2R)-1-[4-(benzyloxy)phenyl]-3-[hydroxy(8-methoxy-8-oxooctanoyl)amino]propan-2-aminium / -13.8 / true / false / LTA4H
(2S)-1-[4-(benzyloxy)phenyl]-3-[hydroxy(10-methoxy-10-oxodecanoyl)amino]propan-2-aminium / -13.6 / true / false / LTA4H
(2S)-1-[4-(benzyloxy)phenyl]-3-[(7-carboxyheptanoyl)(hydroxy)amino]propan-2-aminium / -13.0 / true / false / LTA4H
(2S)-1-[4-(benzyloxy)phenyl]-3-[(9-carboxynonanoyl)(hydroxy)amino]propan-2-aminium / -13.0 / true / false / LTA4H
(2R)-1-[4-(benzyloxy)phenyl]-3-[hydroxy(5-phenylpentanoyl)amino]propan-2-aminium / -12.5 / true / false / LTA4H
5-[{(2S)-2-ammonio-3-[4-(benzyloxy)phenyl]propyl}(hydroxy)amino]-5-oxopentan-1-aminium / -13.2 / true / false / LTA4H
4-[{(2S)-2-ammonio-3-[4-(benzyloxy)phenyl]propyl}(hydroxy)amino]-N-[(1S)-2-methoxy-1-methyl-2-oxoethyl]-4-oxobutan-1-aminium / -12.5 / true / false / LTA4H
4-[{(2R)-2-ammonio-3-[4-(benzyloxy)phenyl]propyl}(hydroxy)amino]-N-[(1R)-3-carboxy-1-(methoxycarbonyl)propyl]-4-oxobutan-1-aminium / -14.3 / true / false / LTA4H
(2S)-N-{4-[{(2R)-2-ammonio-3-[4-(benzyloxy)phenyl]propyl}(hydroxy)amino]-4-oxobutyl}-5-carboxy-1-methoxy-1-oxopentan-2-aminium / -13.8 / true / false / LTA4H
(5R)-N5-{4-[{(2R)-2-ammonio-3-[4-(benzyloxy)phenyl]propyl}(hydroxy)amino]-4-oxobutyl}-6-methoxy-6-oxohexane-1,5-diaminium / -14.3 / true / false / LTA4H
4-[{(2R)-2-ammonio-3-[4-(benzyloxy)phenyl]propyl}(hydroxy)amino]-N-[(1R)-1-carboxyethyl]-4-oxobutan-1-aminium / -12.7 / true / false / LTA4H
4-[{(2R)-2-ammonio-3-[4-(benzyloxy)phenyl]propyl}(hydroxy)amino]-N-[(1R)-1,3-dicarboxypropyl]-4-oxobutan-1-aminium / -14.0 / true / false / LTA4H
(1S)-N-{4-[{(2R)-2-ammonio-3-[4-(benzyloxy)phenyl]propyl}(hydroxy)amino]-4-oxobutyl}-1,4-dicarboxybutan-1-aminium / -14.1 / true / false / LTA4H
(1R)-N1-{4-[{(2R)-2-ammonio-3-[4-(benzyloxy)phenyl]propyl}(hydroxy)amino]-4-oxobutyl}-1-carboxypentane-1,5-diaminium / -15.3 / true / false / LTA4H
(1R)-N1-{4-[{(2R)-2-ammonio-3-[4-(benzyloxy)phenyl]propyl}(hydroxy)amino]-4-oxobutyl}-1-carboxypentane-1,5-diaminium / -13.9 / true / false / LTA4H
(2S)-1-[4-(benzyloxy)phenyl]-3-[(4-{[(1S)-1-carboxyethyl]thio}butanoyl)(hydroxy)amino]propan-2-aminium / -13.6 / true / false / LTA4H
2-{[4-(benzyloxy)phenyl]amino}-2-oxoethanaminium / -9.5 / false / true / LTA4H
(3S)-3-ammonio-4-{[4-(benzyloxy)phenyl]amino}-4-oxobutanoate / -10.8 / true / true / LTA4H
(2S)-2-ammonio-5-{[4-(benzyloxy)phenyl]amino}-5-oxopentanoate / -11.9 / true / true / LTA4H
(2S)-2-ammonio-5-({4-[(2R)-2-hydroxy-2-phenylethoxy]phenyl}amino)-5-oxopentanoate / -13.2 / true / true / LTA4H
benzyl (3S)-3-amino-4-[4-(benzyloxy)phenyl]-2-oxobutanoate / -11.1 / true / false / LTA4H
(2S)-1-[4-(benzyloxy)phenyl]-3-mercaptopropan-2-aminium / -10.8 / true / false / LTA4H
N-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]-L-leucine / -9.7 / true / true / LTA4H
1-[(2R)-3-mercapto-2-methylpropanoyl]-D-proline / -6.7 / false / false / LTA4H
(2S)-1-[4-(benzyloxy)phenyl]-3-[(5-carboxypentanoyl)(hydroxy)amino]propan-2-aminium / -11.9 / true / true / LTA4H
4-{(2S,3S)-3-[(1E,3E,5Z,8Z)-tetradeca-1,3,5,8-tetraen-1-yl]oxiran-2-yl}butanoic acid / -12.1 / true / false / LTA4H
(1R,2R,3R,5R,6R)-2,6-dicarboxy-6-fluoro-3-hydroxybicyclo[3.1.0]hexan-2-aminium / -10.1 / true / false / mGluR3
(1R,2R,3R,5R,6R)-2,6-dicarboxy-6-fluoro-3-methoxybicyclo[3.1.0]hexan-2-aminium / -10.9 / true / false / mGluR3
(1R,2R,3R,5R,6R)-3-(benzyloxy)-2,6-dicarboxy-6-fluorobicyclo[3.1.0]hexan-2-aminium / -8.6 / true / false / mGluR3
(1R,2R,3R,5R,6R)-2,6-dicarboxy-3-[(4-chlorobenzyl)oxy]-6-fluorobicyclo[3.1.0]hexan-2-aminium / -7.0 / true / false / mGluR3
(1R,2R,3R,5R,6R)-2,6-dicarboxy-3-[(3,4-difluorobenzyl)oxy]-6-fluorobicyclo[3.1.0]hexan-2-aminium / -8.5 / true / false / mGluR3
(1R,2R,3R,5R,6R)-2,6-dicarboxy-3-(diphenylmethoxy)-6-fluorobicyclo[3.1.0]hexan-2-aminium / 21.6 / false / false / mGluR3
(1R)-1-carboxy-2-sulfoethanaminium / -8.1 / true / false / mGluR3
(1S,2S,5R,6S)-2,6-dicarboxybicyclo[3.1.0]hexan-2-aminium / -9.9 / true / false / mGluR3
(1S)-1-carboxy-1-[(1S,2S)-2-carboxycyclopropyl]-2-(9H-xanthen-9-yl)ethanaminium / 43.0 / false / false / mGluR3
(1R,2R)-3-[(1S)-1-ammonio-2-oxido-2-oxoethyl]cyclopropane-1,2-dicarboxylate / -10.5 / true / true / mGluR3
(2R,4R)-4-ammonio-2,4-dicarboxypyrrolidinium / -9.1 / true / true / mGluR3
(1S,3S)-1,3-dicarboxycyclopentanaminium / -9.9 / true / true / mGluR3
(1S,3R)-1,3-dicarboxycyclopentanaminium / -9.9 / true / true / mGluR3
(2S)-2-ammoniopentanedioate / -8.6 / true / true / mGluR3
[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate / -13.0 / true / true / OMPDC
[(2R,3S,4R,5R)-5-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate / -11.2 / true / true / OMPDC
[(2R,3S,5R)-3-hydroxy-5-(5-iodo-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate / -11.2 / true / true / OMPDC
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(2,4,6-trioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl dihydrogen phosphate / -12.3 / true / false / OMPDC
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate / -12.3 / true / false / OMPDC
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate / -10.2 / true / true / OMPDC
[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(hydroxymethyl)-2,4-dioxo-pyrimidin-1-yl]oxolan-2-yl]methyl dihydrogen phosphate / -11.7 / true / true / OMPDC
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-2,6-dioxo-pyrimidine-4-carboxylic acid / -10.1 / true / true / OMPDC
[(2R,3S,4R,5R)-5-(3,5-dioxo-1,2,4-triazin-2-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate / -11.4 / true / false / OMPDC
[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate / -10.1 / true / true / OMPDC
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate / -11.0 / true / false / OMPDC
[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-7-ium-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl dihydrogen phosphate / -11.2 / true / true / OMPDC
(2S)-3-[1-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]indol-5-yl]-2-ethoxy-propanoic acid / -10.8 / true / true / PPAR-g
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[(Z)-4-oxo-4-phenyl-but-2-en-2-yl]amino]propanoic acid / -13.9 / true / true / PPAR-g
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-[[2-(phenylcarbonyl)phenyl]amino]propanoic acid / -13.4 / true / true / PPAR-g
2-methyl-2-[4-[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]carbonylamino]methyl]phenoxy]propanoic acid / -12.0 / true / true / PPAR-g
2-[5-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propoxy]indol-1-yl]ethanoic acid / -10.6 / true / true / PPAR-g
(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromene-9-carboxylic acid / -11.6 / true / true / PPAR-g
(2S)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid / -10.0 / true / true / PPAR-g
(2S)-2-[(2-methyl-3-oxo-5,7-dipropyl-1,2-benzoxazol-6-yl)oxy]-2-(4-propan-2-ylphenyl)ethanoate / -11.2 / true / true / PPAR-g
2-methyl-2-[1-[3-[6-(phenylcarbonyl)-1-propyl-naphthalen-2-yl]oxypropyl]indol-4-yl]oxy-propanoic acid / -11.4 / true / true / PPAR-g
(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid / -9.7 / true / true / PPAR-g
2-[1-[3-[6-(phenylcarbonyl)-1-propyl-naphthalen-2-yl]oxypropyl]indol-5-yl]oxyethanoic acid / -11.7 / true / true / PPAR-g
2-[5-[3-[6-(phenylcarbonyl)-1-propyl-naphthalen-2-yl]oxypropoxy]indol-1-yl]ethanoic acid / -10.9 / true / true / PPAR-g
(2R,3E)-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-3-propoxyimino-butanoic acid / -12.5 / true / true / PPAR-g
(2S)-3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-ethoxy-propanoic acid / -10.3 / true / true / PPAR-g
N-(2-benzoylphenyl)-O-[2-(5-methyl-3-phenyl-1H-pyrazol-1-yl)ethyl]-D-tyrosine / -12.4 / true / false / PPAR-g
N-(2-benzoylphenyl)-O-{2-[5-methyl-2-(3-methyl-2-thienyl)-1,3-oxazol-4-yl]ethyl}-D-tyrosine / -13.1 / true / false / PPAR-g
N-(2-benzoylphenyl)-O-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-D-tyrosine / -12.3 / true / false / PPAR-g
O-{2-[1,3-benzoxazol-2-yl(methyl)amino]ethyl}-N-(2-benzoylphenyl)-D-tyrosine / -10.6 / true / false / PPAR-g
2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]ethanamide / -11.9 / true / true / PLA2
9,10-dimethoxy-5,6-dihydro[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinolin-7-ium / -11.6 / true / true / PLA2
(4R)-6-phenyl-4-[(7-phenylheptanoyl)amino]hexanoic acid / -10.2 / true / true / PLA2
(E)-1-[2-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one / -12.1 / true / true / PLA2
(2R)-2-(dodecanoylamino)hexyl 2-hydroxyethyl hydrogen phosphate / -10.9 / true / true / PLA2
(4S)-5-[(4-benzylphenyl)thio]-4-[(7-phenylheptanoyl)amino]pentanoic acid / -10.9 / true / true / PLA2
2-[(2R)-2-(benzylsulfinyl)-4-oxoazetidin-1-yl]-N-[6-(4-chlorophenyl)hexyl]acetamide / -10.2 / true / true / PLA2
2-{[(3b,5a,7b,9b,12b,20S)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid / -11.2 / true / false / PLA2
2-{[(3a,5a,7b,8a,9b,10a)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid / -12.7 / true / true / PLA2
2-(acetyloxy)benzoic acid / -6.0 / true / true / PLA2
9,10-dimethoxy-5,6-dihydro-7l5-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline / -8.0 / true / true / PLA2
lauric acid / -7.2 / true / true / PLA2
{2-[(2,6-dimethylphenyl)amino]phenyl}acetic acid / -8.2 / true / true / PLA2
(3-exo,8-anti)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octane / -7.4 / true / true / PLA2
heptanoic acid / -5.1 / true / false / PLA2
5-(2-fluoro-5-{(1E)-3-[3-hydroxy-2-(methoxycarbonyl)phenoxy]prop-1-en-1-yl}phenyl)isoxazole-3-carboxylic acid / -10.5 / true / true / PTP1B
{4-[4-[(tert-butoxycarbonyl)amino]-2,2-bis(ethoxycarbonyl)butyl]phenyl}sulfamic acid / -8.7 / true / true / PTP1B
2-[4-[(2S)-2-acetamido-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-3-oxo-propyl]-2-hydroxy-phenoxy]ethanoic acid / -9.5 / true / true / PTP1B
{4-[2,2-bis(5-methyl-1,2,4-oxadiazol-3-yl)-3-phenylpropyl]phenyl}sulfamic acid / -8.4 / true / true / PTP1B
5-(3-{[1-(benzylsulfonyl)piperidin-4-yl]amino}phenyl)-4-l3-bromanyl-3-(carboxymethoxy)thiophene-2-carboxylic acid / -9.5 / true / true / PTP1B
2-[4-[(2S)-3-[4-(3-hydroxy-2-methoxycarbonyl-phenoxy)butylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-propyl]phenoxy]propanedioic acid / -8.4 / true / true / PTP1B
3-{[((1r)-4-{[(2-{[2-(acetylamino)ethyl]dithio}ethyl)amino]carbonyl}cyclohexyl)amino]carbonyl}pyrazine-2-carboxylic acid / -9.6 / true / true / PTP1B
N-benzoyl-L-a-glutamyl-4-[difluoro(phosphono)methyl]-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide / -9.9 / true / true / PTP1B
N-({4-[difluoro(phosphono)methyl]phenyl}acetyl)-L-phenylalanyl-4-[difluoro(phosphono)methyl]-L-phenylalaninamide / -11.5 / true / true / PTP1B
{(3R)-2-(tert-butoxycarbonyl)-3-[(methylamino)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}sulfamic acid / -8.0 / true / true / PTP1B
{butane-1,4-diylbis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid) / -9.3 / true / true / PTP1B
[naphthalene-2,7-diylbis(difluoromethylene)]bis(phosphonic acid) / -9.2 / true / true / PTP1B
N-(3-carboxypropanoyl)-L-phenylalanyl-3-carboxy-O-(carboxymethyl)-N-pentyl-L-tyrosinamide / -10.5 / true / true / PTP1B
2-[4-[(2S)-2-[[(2S)-1-hydroxy-1-oxo-3-phenyl-propan-2-yl]carbamoylamino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid / -10.0 / true / true / PTP1B
N-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide / -10.4 / true / true / PTP1B
3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide / -9.7 / true / true / PTP1B
N-{(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-[(4R)-4-(2-phenylethyl)-4,5-dihydro-1H-imidazol-2-yl]ethyl}-3-fluorobenzenesulfonamide / -10.2 / true / true / PTP1B
N-acetyl-L-phenylalanyl-4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]-L-phenylalaninamide / -9.5 / true / true / PTP1B
{(1E,3E)-buta-1,3-diene-1,4-diylbis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid) / -9.7 / true / false / PTP1B
6-[difluoro(phosphono)methyl]-2-naphthoic acid / -8.7 / true / false / PTP1B
2-[4-[2-[(1-benzyl-2-hydroxy-2-oxo-ethyl)carbamoylamino]-3-oxo-3-​(pentylamino)propyl]phenoxy]propanedioic acid / -10.5 / true / false / PTP1B
{[2-(1H-1,2,3-benzotriazol-1-yl)-2-(3,4-difluorophenyl)propane-1,3-diyl]bis[4,1-phenylene(difluoromethylene)]}bis(phosphonic acid) / -11.6 / true / true / PTP1B
{(3S)-2-[(benzyloxy)carbonyl]-3-[(methylamino)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}sulfamic acid / -8.8 / true / true / PTP1B
N-({4-[difluoro(phosphono)methyl]phenyl}acetyl)-D-a-aspartyl-N-(6-{[(1S)-2-amino-1-(mercaptomethyl)-2-oxoethyl]amino}-6-oxohexyl)-4-[difluoro(phosphono)methyl]-L-phenylalaninamide / -10.5 / true / true / PTP1B
N-(tert-butoxycarbonyl)-L-tyrosyl-N-methyl-4-(sulfoamino)-L-phenylalaninamide / -8.4 / true / true / PTP1B
(3-{3-[(3S)-3-[(methylamino)carbonyl]-7-(sulfoamino)-3,4-dihydroisoquinolin-2(1H)-yl]-3-oxopropyl}phenyl)sulfamic acid / -8.5 / true / true / PTP1B
3-[3-[(3S)-3-(methylcarbamoyl)-7-(sulfoamino)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxo-propyl]benzoic acid / -8.6 / true / true / PTP1B

a correctness of ligand docking under default settings of Lead Finder (ligands, which lack PDB structure, were considered correctly docked if their calculated pose satisfied the structural filter criteria for the corresponding target)

b availability of a protein-ligand co-crystal structure in the PDB