Ligand ID | Ligand short name | Ligand long name | PDB ID | PDB name | mutLBS |
ZN | | ZINC(2+) | 2rf5 | A | C1245 | ZN | | ZINC(2+) | 3udd | A | C1245 | ZN | | ZINC(2+) | 3udd | B | C1245 | ZN | | ZINC(2+) | 3uh2 | A | C1245 | ZN | | ZINC(2+) | 3uh2 | B | C1245 | ZN | | ZINC(2+) | 3uh4 | A | C1245 | ZN | | ZINC(2+) | 3uh4 | B | C1245 | ZN | | ZINC(2+) | 4dvi | A | C1245 | ZN | | ZINC(2+) | 4dvi | B | C1245 | ZN | | ZINC(2+) | 4i9i | A | C1245 | ZN | | ZINC(2+) | 4i9i | B | C1245 | ZN | | ZINC(2+) | 4i9i | C | C1245 | ZN | | ZINC(2+) | 4i9i | D | C1245 | ZN | | ZINC(2+) | 4k4e | A | C1245 | ZN | | ZINC(2+) | 4k4e | B | C1245 | ZN | | ZINC(2+) | 4k4f | A | C1245 | ZN | | ZINC(2+) | 4k4f | B | C1245 | ZN | | ZINC(2+) | 4li6 | A | C1245 | ZN | | ZINC(2+) | 4li6 | B | C1245 | ZN | | ZINC(2+) | 4li8 | A | C1245 | ZN | | ZINC(2+) | 4li8 | B | C1245 | ZN | | ZINC(2+) | 4krs | A | C1245 | ZN | | ZINC(2+) | 4krs | B | C1245 | ZN | | ZINC(2+) | 4n3r | A | C1245 | ZN | | ZINC(2+) | 4n3r | B | C1245 | ZN | | ZINC(2+) | 4n4v | A | C1245 | ZN | | ZINC(2+) | 4n4v | B | C1245 | ZN | | ZINC(2+) | 4msg | A | C1245 | ZN | | ZINC(2+) | 4msg | B | C1245 | ZN | | ZINC(2+) | 4msk | A | C1245 | ZN | | ZINC(2+) | 4msk | B | C1245 | ZN | | ZINC(2+) | 4msk | C | C1245 | ZN | | ZINC(2+) | 4msk | D | C1245 | ZN | | ZINC(2+) | 4mt9 | A | C1245 | ZN | | ZINC(2+) | 4mt9 | B | C1245 | ZN | | ZINC(2+) | 4oa7 | A | C1245 | ZN | | ZINC(2+) | 4oa7 | B | C1245 | ZN | | ZINC(2+) | 4oa7 | C | C1245 | ZN | | ZINC(2+) | 4oa7 | D | C1245 | ZN | | ZINC(2+) | 4w5s | A | C1245 | ZN | | ZINC(2+) | 4w6e | A | C1245 | ZN | | ZINC(2+) | 4tor | A | C1245 | ZN | | ZINC(2+) | 4tor | B | C1245 | ZN | | ZINC(2+) | 4tor | C | C1245 | ZN | | ZINC(2+) | 4tor | D | C1245 | ZN | | ZINC(2+) | 4tos | A | C1245 | ZN | | ZINC(2+) | 4tos | B | C1245 | ZN | | ZINC(2+) | 4u6a | A | C1245 | ZN | | ZINC(2+) | 4uuh | A | C1245 | ZN | | ZINC(2+) | 4uw1 | A | C1245 | ZN | | ZINC(2+) | 4uw1 | B | C1245 | ZN | | ZINC(2+) | 4uw1 | C | C1245 | ZN | | ZINC(2+) | 4uw1 | D | C1245 | ZN | | ZINC(2+) | 4uw1 | E | C1245 | ZN | | ZINC(2+) | 4uw1 | F | C1245 | ZN | | ZINC(2+) | 4uw1 | G | C1245 | ZN | | ZINC(2+) | 4uw1 | H | C1245 | ZN | | ZINC(2+) | 5ece | A | C1245 | ZN | | ZINC(2+) | 5ece | B | C1245 | ZN | | ZINC(2+) | 5ece | C | C1245 | ZN | | ZINC(2+) | 5ece | D | C1245 | XAV | | 2-[4-(TRIFLUOROMETHYL)PHENYL]-7,8-DIHYDRO-5H-THIOPYRANO[4,3-D]PYRIMIDIN-4-OL | 3uh4 | A | E1291 | XAV | | 2-[4-(TRIFLUOROMETHYL)PHENYL]-7,8-DIHYDRO-5H-THIOPYRANO[4,3-D]PYRIMIDIN-4-OL | 3uh4 | B | E1291 | 1XO | | N-[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL]-3-PHENYL- N-(THIOPHEN-2-YLMETHYL)PROPANAMIDE | 4li6 | B | E1291 | 3J1 | | 8-(HYDROXYMETHYL)-2-[4-(1-METHYL-1H-PYRAZOL-4-YL) PHENYL]QUINAZOLIN-4(3H)-ONE | 4w5s | A | E1291 | 3J5 | | 2-(4-{6-[(3S)-3,4-DIMETHYLPIPERAZIN-1-YL]-4- METHYLPYRIDIN-3-YL}PHENYL)-8-(HYDROXYMETHYL) QUINAZOLIN-4(3H)-ONE | 4w6e | A | E1291 | 3DN | | 3-(4-{[4-(DIMETHYLAMINO)PIPERIDIN-1-YL]METHYL}PHENYL)- 5-METHYLISOQUINOLIN-1(2H)-ONE | 4u6a | A | E1291 | 92R | | 3-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-5- METHOXYISOQUINOLIN-1(2H)-ONE | 4uw1 | A | E1291 | 92R | | 3-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-5- METHOXYISOQUINOLIN-1(2H)-ONE | 4uw1 | C | E1291 | 92R | | 3-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-5- METHOXYISOQUINOLIN-1(2H)-ONE | 4uw1 | D | E1291 | 92R | | 3-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-5- METHOXYISOQUINOLIN-1(2H)-ONE | 4uw1 | G | E1291 | P34 | | N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE | 3uh2 | A | G1206 E1291 | P34 | | N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE | 3uh2 | B | G1206 E1291 | 34M | | 3-(4-METHOXYPHENYL)-5-({[4-(4-METHOXYPHENYL)-5-METHYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}METHYL)-1,2,4-OXADIAZOLE | 3udd | A | H1201 | 34M | | 3-(4-METHOXYPHENYL)-5-({[4-(4-METHOXYPHENYL)-5-METHYL-4H-1,2,4-TRIAZOL-3-YL]SULFANYL}METHYL)-1,2,4-OXADIAZOLE | 3udd | B | H1201 | P34 | | N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE | 3uh2 | A | H1201 | P34 | | N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE | 3uh2 | B | H1201 | 2IW | | IWR-2 | 4dvi | A | H1201 | 2IW | | IWR-2 | 4dvi | B | H1201 | K4E | | N~2~-(5-CHLORO-2-METHOXYPHENYL)-N-[TRANS-4-(2-OXO-2,3- DIHYDRO-1H-BENZIMIDAZOL-1-YL)CYCLOHEXYL]GLYCINAMIDE | 4k4e | A | H1201 | K4E | | N~2~-(5-CHLORO-2-METHOXYPHENYL)-N-[TRANS-4-(2-OXO-2,3- DIHYDRO-1H-BENZIMIDAZOL-1-YL)CYCLOHEXYL]GLYCINAMIDE | 4k4e | B | H1201 | K4F | | 4-[(4S)-5,5-DIMETHYL-2-OXO-4-PHENYL-1,3-OXAZOLIDIN-3- YL]-N-(QUINOLIN-8-YL)BENZAMIDE | 4k4f | A | H1201 | 2GY | | (4S)-3-{TRANS-4-[6-AMINO-5-(PYRIMIDIN-2-YL)PYRIDIN-3- YL]CYCLOHEXYL}-5,5-DIMETHYL-4-PHENYL-1,3-OXAZOLIDIN-2- ONE | 4n4v | A | H1201 | 2GY | | (4S)-3-{TRANS-4-[6-AMINO-5-(PYRIMIDIN-2-YL)PYRIDIN-3- YL]CYCLOHEXYL}-5,5-DIMETHYL-4-PHENYL-1,3-OXAZOLIDIN-2- ONE | 4n4v | B | H1201 | 2XS | | 4-[(3AR,4R,7S,7AS)-1,3-DIOXO-1,3,3A,4,7,7A-HEXAHYDRO- 2H-4,7-METHANOISOINDOL-2-YL]-N-(QUINOLIN-8-YL) BENZAMIDE | 4oa7 | A | H1201 | 2XS | | 4-[(3AR,4R,7S,7AS)-1,3-DIOXO-1,3,3A,4,7,7A-HEXAHYDRO- 2H-4,7-METHANOISOINDOL-2-YL]-N-(QUINOLIN-8-YL) BENZAMIDE | 4oa7 | C | H1201 | IW8 | | 1-[(1-ACETYL-5-BROMO-1H-INDOL-6-YL)SULFONYL]-N-ETHYL-N- (3-METHYLPHENYL)PIPERIDINE-4-CARBOXAMIDE | 4tor | A | H1201 | IW8 | | 1-[(1-ACETYL-5-BROMO-1H-INDOL-6-YL)SULFONYL]-N-ETHYL-N- (3-METHYLPHENYL)PIPERIDINE-4-CARBOXAMIDE | 4tor | B | H1201 | IW8 | | 1-[(1-ACETYL-5-BROMO-1H-INDOL-6-YL)SULFONYL]-N-ETHYL-N- (3-METHYLPHENYL)PIPERIDINE-4-CARBOXAMIDE | 4tor | C | H1201 | IW8 | | 1-[(1-ACETYL-5-BROMO-1H-INDOL-6-YL)SULFONYL]-N-ETHYL-N- (3-METHYLPHENYL)PIPERIDINE-4-CARBOXAMIDE | 4tor | D | H1201 | 1DY | | N-(2-METHOXYPHENYL)-4-{[3-(4-OXO-3,4-DIHYDROQUINAZOLIN- 2-YL)PROPANOYL]AMINO}BENZAMIDE | 4i9i | A | H1201 E1291 | 1DY | | N-(2-METHOXYPHENYL)-4-{[3-(4-OXO-3,4-DIHYDROQUINAZOLIN- 2-YL)PROPANOYL]AMINO}BENZAMIDE | 4i9i | B | H1201 E1291 | 1DY | | N-(2-METHOXYPHENYL)-4-{[3-(4-OXO-3,4-DIHYDROQUINAZOLIN- 2-YL)PROPANOYL]AMINO}BENZAMIDE | 4i9i | C | H1201 E1291 | 1DY | | N-(2-METHOXYPHENYL)-4-{[3-(4-OXO-3,4-DIHYDROQUINAZOLIN- 2-YL)PROPANOYL]AMINO}BENZAMIDE | 4i9i | D | H1201 E1291 | 1XO | | N-[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)METHYL]-3-PHENYL- N-(THIOPHEN-2-YLMETHYL)PROPANAMIDE | 4li6 | A | H1201 E1291 | 1XP | | 4-CHLORO-5-CYANO-N-{2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1- YL]ETHYL}-2-METHOXYBENZAMIDE | 4li7 | A | H1201 E1291 | 1XP | | 4-CHLORO-5-CYANO-N-{2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1- YL]ETHYL}-2-METHOXYBENZAMIDE | 4li7 | B | H1201 E1291 | 1XQ | | 2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]-N-[(4-OXO-3,5,7, 8-TETRAHYDRO-4H-PYRANO[4,3-D]PYRIMIDIN-2-YL)METHYL]-N- (THIOPHEN-2-YLMETHYL)ACETAMIDE | 4li8 | A | H1201 E1291 | 1XQ | | 2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]-N-[(4-OXO-3,5,7, 8-TETRAHYDRO-4H-PYRANO[4,3-D]PYRIMIDIN-2-YL)METHYL]-N- (THIOPHEN-2-YLMETHYL)ACETAMIDE | 4li8 | B | H1201 E1291 | 2GU | | 5-(2-AMINOQUINAZOLIN-6-YL)-N-(4,4-DIMETHYL-2-OXO-1,2,3, 4-TETRAHYDROQUINOLIN-7-YL)-2-FLUOROBENZAMIDE | 4n3r | A | H1201 E1291 | 2GU | | 5-(2-AMINOQUINAZOLIN-6-YL)-N-(4,4-DIMETHYL-2-OXO-1,2,3, 4-TETRAHYDROQUINOLIN-7-YL)-2-FLUOROBENZAMIDE | 4n3r | B | H1201 E1291 | 2C6 | | 3-[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)SULFANYL]-N- [TRANS-4-(5-PHENYL-1,3,4-OXADIAZOL-2-YL) CYCLOHEXYL]PROPANAMIDE | 4msg | A | H1201 E1291 | 2C6 | | 3-[(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)SULFANYL]-N- [TRANS-4-(5-PHENYL-1,3,4-OXADIAZOL-2-YL) CYCLOHEXYL]PROPANAMIDE | 4msg | B | H1201 E1291 | 2C8 | | 3-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)-N-[4-(5-PHENYL-1, 3,4-OXADIAZOL-2-YL)PHENYL]PROPANAMIDE | 4msk | A | H1201 E1291 | 2C8 | | 3-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)-N-[4-(5-PHENYL-1, 3,4-OXADIAZOL-2-YL)PHENYL]PROPANAMIDE | 4msk | B | H1201 E1291 | 2C8 | | 3-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)-N-[4-(5-PHENYL-1, 3,4-OXADIAZOL-2-YL)PHENYL]PROPANAMIDE | 4msk | C | H1201 E1291 | 2C8 | | 3-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)-N-[4-(5-PHENYL-1, 3,4-OXADIAZOL-2-YL)PHENYL]PROPANAMIDE | 4msk | D | H1201 E1291 | 2D6 | | N-[TRANS-4-(4-CYANOPHENOXY)CYCLOHEXYL]-3-[(4-OXO-3,4- DIHYDROQUINAZOLIN-2-YL)SULFANYL]PROPANAMIDE | 4mt9 | A | H1201 E1291 | 2D6 | | N-[TRANS-4-(4-CYANOPHENOXY)CYCLOHEXYL]-3-[(4-OXO-3,4- DIHYDROQUINAZOLIN-2-YL)SULFANYL]PROPANAMIDE | 4mt9 | B | H1201 E1291 | T40 | | 5-METHYL-3-[4-(PIPERAZIN-1-YLMETHYL)PHENYL] ISOQUINOLIN-1(2H)-ONE | 4uuh | A | H1201 E1291 | 92R | | 3-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-5- METHOXYISOQUINOLIN-1(2H)-ONE | 4uw1 | B | H1201 E1291 | 92R | | 3-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-5- METHOXYISOQUINOLIN-1(2H)-ONE | 4uw1 | E | H1201 E1291 | 92R | | 3-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-5- METHOXYISOQUINOLIN-1(2H)-ONE | 4uw1 | F | H1201 E1291 | 92R | | 3-{4-[(DIMETHYLAMINO)METHYL]PHENYL}-5- METHOXYISOQUINOLIN-1(2H)-ONE | 4uw1 | H | H1201 E1291 | 5N2 | | 2-[4-[3-[(4-OXIDANYLIDENE-3~{H}-PHTHALAZIN-1-YL) METHYL]PHENYL]CARBONYLPIPERAZIN-1-YL]PYRIDINE-3- CARBONITRILE | 5ece | A | H1201 E1291 | 5N2 | | 2-[4-[3-[(4-OXIDANYLIDENE-3~{H}-PHTHALAZIN-1-YL) METHYL]PHENYL]CARBONYLPIPERAZIN-1-YL]PYRIDINE-3- CARBONITRILE | 5ece | B | H1201 E1291 | 5N2 | | 2-[4-[3-[(4-OXIDANYLIDENE-3~{H}-PHTHALAZIN-1-YL) METHYL]PHENYL]CARBONYLPIPERAZIN-1-YL]PYRIDINE-3- CARBONITRILE | 5ece | C | H1201 E1291 | K4F | | 4-[(4S)-5,5-DIMETHYL-2-OXO-4-PHENYL-1,3-OXAZOLIDIN-3- YL]-N-(QUINOLIN-8-YL)BENZAMIDE | 4k4f | B | H1201 G1206 | 2XS | | 4-[(3AR,4R,7S,7AS)-1,3-DIOXO-1,3,3A,4,7,7A-HEXAHYDRO- 2H-4,7-METHANOISOINDOL-2-YL]-N-(QUINOLIN-8-YL) BENZAMIDE | 4oa7 | B | H1201 M1207 | 2XS | | 4-[(3AR,4R,7S,7AS)-1,3-DIOXO-1,3,3A,4,7,7A-HEXAHYDRO- 2H-4,7-METHANOISOINDOL-2-YL]-N-(QUINOLIN-8-YL) BENZAMIDE | 4oa7 | D | H1201 M1207 | 355 | | TRANS-N-BENZYL-4-({1-[(6-METHYL-4-OXO-4H-PYRIDO[1,2- A]PYRIMIDIN-2-YL)METHYL]-2,4-DIOXO-1,4- DIHYDROQUINAZOLIN-3(2H)-YL}METHYL) CYCLOHEXANECARBOXAMIDE | 4tos | A | H1201 M1207 |