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Ligands with its PDB code and its tanimoto calculated from the molecule, present in the database, which has for MMscode: MMs01854195

You can sort the columns by Ligand, Ligand name, PDB and Tanimoto.


LigandLigand nameChainPDBTanimotoLigand in PDB
LigandLigand nameChainPDBTanimotoLigand in PDB
HA3N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-
a]pyrazin-7(8H)-yl)carbonyl]thiophene-
2-carboxamide		A,B2VQV0.78
HA3N-hydroxy-5-[(3-phenyl-5,6-dihydroimidazo[1,2-
a]pyrazin-7(8H)-yl)carbonyl]thiophene-
2-carboxamide		A2VQM0.78
0035-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-
1-YLMETHYL)-3-PYRIDIN-4-YL-2H-PYRAZOLO[3,4-
D]PYRIMIDINE-4,6(5H,7H)-DIONE		A,B2JFZ0.73
SX72-amino-5-[3-(1-ethyl-1H-pyrazol-
5-yl)-1H-pyrrolo[2,3-b]pyridin-
5-yl]-N,N-dimethylbenzamide		A,B3DK30.74
SX72-amino-5-[3-(1-ethyl-1H-pyrazol-
5-yl)-1H-pyrrolo[2,3-b]pyridin-
5-yl]-N,N-dimethylbenzamide		A,B3DK70.74
SX72-amino-5-[3-(1-ethyl-1H-pyrazol-
5-yl)-1H-pyrrolo[2,3-b]pyridin-
5-yl]-N,N-dimethylbenzamide		A,B3DK60.74
304N-[2-methyl-5-(methylcarbamoyl)phenyl]-
2-{[(1R)-1-methylpropyl]amino}-
1,3-thiazole-5-carboxamide		A3BX50.72
SX86-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-
b]pyridazin-3-yl]sulfanyl}quinoline		A3DKG0.73
SX86-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-
b]pyridazin-3-yl]sulfanyl}quinoline		A3DKF0.73
MUHN-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-
2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE		A2OSC0.72
TFG2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-
5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-
7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-
1,1-DIOL		A,B2VQQ0.72
TFG2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-
5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-
7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-
1,1-DIOL		A,B2VQO0.72
TFG2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-
5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-
7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-
1,1-DIOL		A2VQJ0.72
IDN(E)-N-METHYL-N-(1-METHYL-1H-INDOL-
3-YLMETHYL)-3-(7-OXO-5,6,7,8-TETRAHYDRO-
[1,8]NAPHTHYRIDIN-3-YL)-ACRYLAMIDE		A,B1MFP0.73
MPY(3E)-N-(2,6-DIETHYLPHENYL)-3-{[4-
(4-METHYLPIPERAZIN-1-YL)BENZOYL]IMINO}PYRROLO[3,4-
C]PYRAZOLE-5(3H)-CARBOXAMIDE		A,B,C,D,E,F2BMC0.73
796N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-
5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-
2-CARBOXAMIDE		A2GU80.76
20A1-ethyl-N-(phenylmethyl)-4-(tetrahydro-
2H-pyran-4-ylamino)-1H-pyrazolo[3,4-
b]pyridine-5-carboxamide		A3D3P0.7
AK11-{5-[2-(thieno[3,2-d]pyrimidin-
4-ylamino)ethyl]-1,3-thiazol-2-
yl}-3-[3-(trifluoromethyl)phenyl]urea		A3D140.72
G95N-[(1S)-2-amino-1-phenylethyl]-
5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-
2-carboxamide		A,B3E870.76
AJI3-[(4-fluorophenyl)sulfanyl]-N-
(4-methyl-1,3-thiazol-2-yl)-6-[(4-
methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-
2-carboxamide		X3A0I0.7
I19N-(4-{[(3S)-3-(dimethylamino)pyrrolidin-
1-yl]carbonyl}phenyl)-5-fluoro-
4-[2-methyl-1-(1-methylethyl)-1H-
imidazol-5-yl]pyrimidin-2-amine		A2W170.73
STI4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-
N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-
2-YLAMINO)-PHENYL]-BENZAMIDE		A,B,C,D2HYY0.73
STI4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-
N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-
2-YLAMINO)-PHENYL]-BENZAMIDE		A,B1IEP0.73
STI4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-
N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-
2-YLAMINO)-PHENYL]-BENZAMIDE		A,B1OPJ0.73
STI4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-
N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-
2-YLAMINO)-PHENYL]-BENZAMIDE		A1T460.73
STI4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-
N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-
2-YLAMINO)-PHENYL]-BENZAMIDE		A3GVU0.73
STI4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-
N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-
2-YLAMINO)-PHENYL]-BENZAMIDE		A2OIQ0.73
STI4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-
N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-
2-YLAMINO)-PHENYL]-BENZAMIDE		A3FW10.73
STI4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-
N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-
2-YLAMINO)-PHENYL]-BENZAMIDE		A2PL00.73
STI4-(4-METHYL-PIPERAZIN-1-YLMETHYL)-
N-[4-METHYL-3-(4-PYRIDIN-3-YL-PYRIMIDIN-
2-YLAMINO)-PHENYL]-BENZAMIDE		A1XBB0.73
AK31-(5-{2-[(1-methyl-1H-pyrazolo[4,3-
d]pyrimidin-7-yl)amino]ethyl}-1,3-
thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea		A3D2I0.73
HM53-[(2,2-DIMETHYLPROPANOYL)AMINO]-
N-1,3-THIAZOL-2-YLPYRIDINE-2-CARBOXAMIDE		A2NQ70.7
199N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-
1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE		A1ZYS0.71
6264-(4-METHYLPIPERAZIN-1-YL)-N-[5-
(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-
C]PYRAZOL-3-YL]BENZAMIDE		A2OWB0.82
6264-(4-METHYLPIPERAZIN-1-YL)-N-[5-
(2-THIENYLACETYL)-1,5-DIHYDROPYRROLO[3,4-
C]PYRAZOL-3-YL]BENZAMIDE		A,B2J4Z0.82
406N-[3-(4,5'-BIPYRIMIDIN-2-YLAMINO)-
4-METHYLPHENYL]-4-{[(3S)-3-(DIMETHYLAMINO)PYRROLIDIN-
1-YL]METHYL}-3-(TRIFLUOROMETHYL)BENZAMIDE		A,B2E2B0.71
RAJN-{3-[3-(DIMETHYLAMINO)PROPYL]-
5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-
3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE		X2OO80.72
RAJN-{3-[3-(DIMETHYLAMINO)PROPYL]-
5-(TRIFLUOROMETHYL)PHENYL}-4-METHYL-
3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]BENZAMIDE		A3BE20.72
BTH4-OXO-3-{6-[4-(QUINOXALIN-2-YLAMINO)-
BENZOYLAMINO]-2-THIOPHEN-2-YL-HEXANOYLAMINO}-
PENTANOIC ACID		A1RWO0.72
D8G6-(2-fluorobenzyl)-2,4-dimethyl-
4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-
d]pyridazin-5-one		A,B,C,D3H6O0.72
1PU1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-
PYRROLO[2,1-A]ISOINDOL-9-YL)-3-
PYRIDIN-2-YL-UREA		A1GII0.72
1PU1-(5-OXO-2,3,5,9B-TETRAHYDRO-1H-
PYRROLO[2,1-A]ISOINDOL-9-YL)-3-
PYRIDIN-2-YL-UREA		A1GIH0.72
737N-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-
BUTYL]-2-{6-OXO-5-[(QUINOLIN-8-
YLMETHYL)-AMINO]-2-M-TOLYL-6H-PYRIMIDIN-
1-YL}-ACETAMIDE		A1ZTL0.72
NHBN-HYDROXY-4-(METHYL{[5-(2-PYRIDINYL)-
2-THIENYL]SULFONYL}AMINO)BENZAMIDE		A,B1W220.7
NILNilotinibA,B,C,D3CS90.72
NILNilotinibA3GP00.72
B97(10R)-10-methyl-3-(6-methylpyridin-
3-yl)-9,10,11,12-tetrahydro-8H-
[1,4]diazepino[5',6':4,5]thieno[3,2-
f]quinolin-8-one		X3FYJ0.71
VX6CYCLOPROPANECARBOXYLIC ACID {4-
[4-(4-METHYL-PIPERAZIN-1-YL)-6-
(5-METHYL-2H-PYRAZOL-3-YLAMINO)-
PYRIMIDIN-2-YLSULFANYL]-PHENYL}-
AMIDE		A3E5A0.71
VX6CYCLOPROPANECARBOXYLIC ACID {4-
[4-(4-METHYL-PIPERAZIN-1-YL)-6-
(5-METHYL-2H-PYRAZOL-3-YLAMINO)-
PYRIMIDIN-2-YLSULFANYL]-PHENYL}-
AMIDE		A2F4J0.71
CP93-[4-(2-METHYL-IMIDAZO[4,5-C]PYRIDIN-
1-YL)BENZYL]-3H-BENZOTHIAZOL-2-
ONE		A1TV60.74
LI94-(4-FLUOROPHENYL)-1-METHYL-5-(2-
{[(1S)-1-PHENYLETHYL]AMINO}PYRIMIDIN-
4-YL)-2-PIPERIDIN-4-YL-1,2-DIHYDRO-
3H-PYRAZOL-3-ONE		A1YWR0.7
815THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [1-
(1-AMINO-ISOQUINOLIN-7-YLMETHYL)-
2-OXO-PYRROLDIN-3-YL]-AMIDE		A1F0R0.73
PRCN-[4-METHYL-3-[[4-(3-PYRIDINYL)-
2-PYRIMIDINYL]AMINO]PHENYL]-3-PYRIDINECARBOXAMIDE		A,B1FPU0.71
3FR3'-chloro-5'-(3-methyl-6-{[(1S)-
1-phenylethyl]amino}-1H-pyrazolo[4,3-
c]pyridin-1-yl)biphenyl-2-carboxamide		A3DBD0.71
MPZ4-[(4-METHYLPIPERAZIN-1-YL)METHYL]-
N-{3-[(4-PYRIDIN-3-YLPYRIMIDIN-
2-YL)AMINO]PHENYL}BENZAMIDE		A1Y570.73
N4DN,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-
d]pyrimidin-4-yl)amino]benzamide		A3CG20.74
6852-{2-[(3,5-dimethylphenyl)amino]pyrimidin-
4-yl}-N-[(1S)-2-hydroxy-1-methylethyl]-
4-methyl-1,3-thiazole-5-carboxamide		A3EMG0.73
P385-methyl-4-[(2-methyl-5-{[(2-morpholin-
4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-
N-(1-phenylethenyl)pyrrolo[2,1-
f][1,2,4]triazine-6-carboxamide		A3BV20.71
Q2Y4-OXO-3-[2-(5-{[4-(QUINOXALIN-2-
YLAMINO)-BENZOYLAMINO]-METHYL}-
THIOPHEN-2-YL)-ACETYLAMINO]-PENTANOIC ACID		A1RWM0.73
1N1N-(2-CHLORO-6-METHYLPHENYL)-2-({6-
[4-(2-HYDROXYETHYL)PIPERAZIN-1-
YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-
1,3-THIAZOLE-5-CARBOXAMIDE		A,B2GQG0.7
1N1N-(2-CHLORO-6-METHYLPHENYL)-2-({6-
[4-(2-HYDROXYETHYL)PIPERAZIN-1-
YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-
1,3-THIAZOLE-5-CARBOXAMIDE		A2ZVA0.7
D421-(3-(2,4-DIMETHYLTHIAZOL-5-YL)-
4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-
5-YL)-3-(4-METHYLPIPERAZIN-1-YL)UREA		A2B520.72
B18(4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-
1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-
2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-
6-CARBOXAMIDE		A,B,C2PZY0.72
SPP(1-(5-METHANSULPHONAMIDO-1H-INDOL-
2-YL-CARBONYL)4-[METHYLAMINO)PYRIDINYL]PIPERAZINE		A1KLM0.72
AYM3-(6-AMINOPYRIDIN-3-YL)-N-METHYL-
N-[(1-METHYL-1H-INDOL-2-YL)METHYL]ACRYLAMIDE		A,B1LXC0.71
AIKN-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-
({[4-(FORMYLAMINO)-1-METHYL-1H-
PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-
1H-PYRROL-2-YL]CARBONYL}AMINO)-
5-ISOPROPYL-1,3-THIAZOLE-4-CARBOXAMIDE		A,B1RMX0.71
F1G1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-
C]PYRAZOLE-5-CARBOXYLIC ACID (2-
MERCAPTO-ETHYL)-AMIDE		B2FQQ0.7
GD92-(1H-indazol-4-yl)-6-{[4-(methylsulfonyl)piperazin-
1-yl]methyl}-4-morpholin-4-yl-thieno[3,2-
d]pyrimidine		A3DBS0.71
2FR3-[3-(3-methyl-6-{[(1S)-1-phenylethyl]amino}-
1H-pyrazolo[4,3-c]pyridin-1-yl)phenyl]propanamide		A3DBC0.74