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Ligands with its PDB code and its tanimoto calculated from the molecule, present in the database, which has for MMscode: MMs02639861

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


LigandLigand nameChainPDBTanimotoLigand in PDB
LigandLigand nameChainPDBTanimotoLigand in PDB
NCT(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINEA,B,C,D,E,F,
G,H,I,J,K,L,
M,N,O,P,Q,R,
S,T		1UW60.83
NCT(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINEA1P2Y0.83
NCT(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINEA1P7R0.83
5IQISOQUINOLIN-5-AMINEA,B2F2T0.79
ISQISOQUINOLINEA1GDK0.79
LG45-METHYLPYRIDIN-2-AMINEA2EUP0.73
CP65-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-
2,4-DIAMINE		A2BLA0.71
CP65-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-
2,4-DIAMINE		A2BL90.71
CP65-(4-CHLORO-PHENYL)-6-ETHYL-PYRIMIDINE-
2,4-DIAMINE		A,B,C,D1J3J0.71
EPJEPIBATIDINEA,B,C,D,E2BYQ0.82
HLO1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-
1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM		A,B2JEY0.71
HLO1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-
1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM		A,B2JEZ0.71
PIU1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-
2,4,6-TRIMETHYLPYRIDINIUM		A1ZE80.74
DPT4,7-DIMETHYL-[1,10]PHENANTHROLINEA,B1I530.77
DCUA,B1J070.7
XMJ4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-
1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE		A1IQL0.75
AUP2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-
TETRAHYDRO-2H-ISOPHOSPHINDOL-1-
YL)PYRIDINE		A2AAQ0.78
CKIN-(2-AMINOETHYL)-5-CHLOROISOQUINOLINE-
8-SULFONAMIDE		A2CSN0.74
NPMN-[(1E)-PYRIDIN-2-YLMETHYLENE]-
N-[4-(4-{[(1E)-PYRIDIN-2-YLMETHYLENE]AMINO}BENZYL)PHENYL]AMINE		A,B2ET00.82
CPZ4-(4-CHLOROPHENYL)IMIDAZOLEA1SUO0.71
FPH3-(4-FLUOROPHENYL)-2-PYRIDIN-4-
YL-1H-PYRROLO[3,2-B]PYRIDIN-1-OL		A1OZ10.71
11XN-(pyridin-3-ylmethyl)anilineA3EJ00.82
AA24-ARYL-2-PHENYLAMINO PYRIMIDINEA1OEC0.71
CQA4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-
2-[(DIETHYLAMINO)METHYL]PHENOL		A,B2AOU0.7
A8NN-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-
1,8-DIAMINOOCTANE		A1UT60.71
8IPN~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-
2,3-DIAMINE		A2OHR0.71
HUX3-CHLORO-9-ETHYL-6,7,8,9,10,11-
HEXAHYDRO-7,11-METHANOCYCLOOCTA[B]QUINOLIN-
12-AMINE		A1E660.76
8APN~3~-BENZYLPYRIDINE-2,3-DIAMINEA2OHM0.75
2451-(2-chloropyridin-4-yl)-3-phenylureaA2QKN0.79
QMSN-(QUINOLIN-8-YL)METHANESULFONAMIDEA2BB70.74
LL13-pyridin-4-yl-1H-indazoleA3DNE0.73
APY2-AMINOMETHYL-PYRIDINEA,B,I1HIV0.77
APY2-AMINOMETHYL-PYRIDINEI1IVP0.77
IM4(2E)-1-[(6-chloropyridin-3-yl)methyl]-
N-nitroimidazolidin-2-imine		A,C,D,E2ZJU0.74
IM4(2E)-1-[(6-chloropyridin-3-yl)methyl]-
N-nitroimidazolidin-2-imine		A,B,C,D3C790.74
0471-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-
1H-INDOL-3-YL]METHYL}METHANAMINE		A,B2PJL0.73
5803-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-
2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-
B]PYRAZOLE		A1RW80.7
D4GA,B,C,D2FDY0.7
SB64-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-
5-(4-PYRIDYL)-IMIDAZOLE		A1BL60.72
L17L17A,B1Z710.71
TSS2-(1H-INDOL-3-YL)ETHANAMINEA,B,D,H2IUQ0.72
TSS2-(1H-INDOL-3-YL)ETHANAMINEA,B2FPB0.72
TSS2-(1H-INDOL-3-YL)ETHANAMINED,H2AGW0.72
TSS2-(1H-INDOL-3-YL)ETHANAMINEA2PQL0.72
CNQ3-(4-CHLOROPHENYL)QUINOXALINE-5-
CARBOXAMIDE		A,B,C,D1WOK0.73
LIG3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-
.C.]PYRAZOLE		P1JVP0.72
CXX3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-
5-YL)-N,N-DIMETHYLPROPAN-1-AMINE		A2Q6H0.71
CXX3-(3-CHLORO-5H-DIBENZO[B,F]AZEPIN-
5-YL)-N,N-DIMETHYLPROPAN-1-AMINE		A2QEI0.71
RW14-phenylpyrimidineA,B,C3B9S0.77
JI7N-{(3R,4S)-4-[(6-amino-4-methylpyridin-
2-yl)methyl]pyrrolidin-3-yl}-N'-
(3-chlorobenzyl)ethane-1,2-diamine		A,B3B3P0.77
JI7N-{(3R,4S)-4-[(6-amino-4-methylpyridin-
2-yl)methyl]pyrrolidin-3-yl}-N'-
(3-chlorobenzyl)ethane-1,2-diamine		A,B3DQT0.77
L234-[1-(2,6-dichlorobenzyl)-2-methyl-
1H-imidazol-4-yl]pyrimidin-2-amine		A,C2W710.77
PY23-(MERCAPTOMETHYLENE)PYRIDINEA,B1IDA0.75
2862-ethenyl-1-methylpyridiniumX2RC20.81
CDD2-(6-CHLORO-3-{[2,2-DIFLUORO-2-
(1-OXIDO-2-PYRIDINYL)ETHYL]AMINO}-
2-OXO-1(2H)-PYRAZINYL)-N-[(2-FLUOROPHENYL)METHYL]ACETAMIDE		B,C1MUE0.72
14C2-(2-chloropyridin-4-yl)-4-methyl-
1H-isoindole-1,3(2H)-dione		A3C060.74
14C2-(2-chloropyridin-4-yl)-4-methyl-
1H-isoindole-1,3(2H)-dione		A3C0A0.74
JI3N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-
2-YL)METHYL]PYRROLIDIN-3-YL}-N'-
(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE		A,B3B3O0.75
JI3N-{(3S,4S)-4-[(6-AMINO-4-METHYLPYRIDIN-
2-YL)METHYL]PYRROLIDIN-3-YL}-N'-
(4-CHLOROBENZYL)ETHANE-1,2-DIAMINE		A,B3DQS0.75
XMK1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-
4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE		A1IQM0.79
7933-{[(1R)-1-phenylethyl]amino}-4-
(pyridin-4-ylamino)cyclobut-3-ene-
1,2-dione		A3FPM0.72
WAI4-{2-[4-(2-AMINOETHYL)PIPERAZIN-
1-YL]PYRIDIN-4-YL}-N-(3-CHLORO-
4-METHYLPHENYL)PYRIMIDIN-2-AMINE		A1Y2F0.76
1SQISOQUINOLIN-1-AMINEA2OHK0.74
2755-amino-1,2-dimethylpyridiniumX2RBW0.76
IMQ(2R,3R,4S)-2-(hydroxymethyl)-1-
(quinolin-8-ylmethyl)pyrrolidine-
3,4-diol		A,B3EPX0.7
5CH5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-
2,3'-bipyridine		A3CFL0.81
PBO1-PYRIDIN-3-YLBUTAN-1-ONEA1PYJ0.72
HM25-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-
2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE		A2G6P0.76
PRM3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-
6-PHENYLPHENANTHRIDINIUM		A,B1N5R0.71
4AP4-AMINOPYRIDINEA1AEG0.7
MIB(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-
3-EN-2-ONE		A1ZS50.72
PF74-(quinolin-3-ylmethyl)piperidine-
1-carboxylic acid		A,B2VYA0.75
3643-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-
DIPHOSPHONOETHYL)PYRIDINIUM		A,B2E940.72
736(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-
4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-
B]PYRIDINE		B2BED0.79
C48N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-
ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-
ETHYL)-SUCCINAMIDE		A1CVZ0.72
MILMILRINONEA,B1TLM0.71
984CYCLOPROPYL-{4-[5-(3,4-DICHLOROPHENYL)-
2-[(1-METHYL)-PIPERIDIN]-4-YL-3-
PROPYL-3H-IMIDAZOL-4-YL]-PYRIMIDIN-
2-YL}AMINE		A1PMN0.72
1CM(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDEA2CI00.74
2461-benzyl-3-(2-chloropyridin-4-yl)ureaA2QPM0.82
880CYCLOHEXYL-{4-[5-(3,4-DICHLOROPHENYL)-
2-PIPERIDIN-4-YL-3-PROPYL-3H-IMIDAZOL-
4-YL]-PYRIMIDIN-2-YL}AMINE		A1PMQ0.71
I409-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINEA1QON0.71
DEQDEQUALINIUMA,B,D,E1JT60.73
DEQDEQUALINIUMA,B,D,E3BR20.73
DEQDEQUALINIUMA1OYD0.73
DEQDEQUALINIUMA,B,D,E3BT90.73
DEQDEQUALINIUMA,B,D,E3BTJ0.73
DEQDEQUALINIUMA,B,D,E3BR10.73
GG54-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-
4-YL]PYRIDINE		A3HVC0.74
Y27(R)-TRANS-4-(1-AMINOETHYL)-N-(4-
PYRIDYL) CYCLOHEXANECARBOXAMIDE		A2GNF0.72
Y27(R)-TRANS-4-(1-AMINOETHYL)-N-(4-
PYRIDYL) CYCLOHEXANECARBOXAMIDE		A2H9V0.72
Y27(R)-TRANS-4-(1-AMINOETHYL)-N-(4-
PYRIDYL) CYCLOHEXANECARBOXAMIDE		A,B2ETR0.72
Y27(R)-TRANS-4-(1-AMINOETHYL)-N-(4-
PYRIDYL) CYCLOHEXANECARBOXAMIDE		A2GNJ0.72
Y27(R)-TRANS-4-(1-AMINOETHYL)-N-(4-
PYRIDYL) CYCLOHEXANECARBOXAMIDE		A1Q8T0.72
PRLPROFLAVINH,I1BCU0.71
PRLPROFLAVINA,B,D,E1QVT0.71
PRLPROFLAVINA,B2KD40.71
PRLPROFLAVINA1QVU0.71
HI64-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-
1-YL}METHOXY)METHYL]PYRIDINIUM		A,B2WHQ0.71
HI64-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-
1-YL}METHOXY)METHYL]PYRIDINIUM		A,B2WHP0.71
HI64-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-
1-YL}METHOXY)METHYL]PYRIDINIUM		A,B2GYU0.71
THATACRINEA,B2AOW0.73
THATACRINEA,B,C,D,E,F1MX10.73
THATACRINEA,B2AOX0.73
THATACRINEA1ACJ0.73
8STN-(4-chlorophenyl)-2-[(pyridin-
4-ylmethyl)amino]benzamide		A3HNG0.75
PHN1,10-PHENANTHROLINEA1LIH0.76
PHN1,10-PHENANTHROLINEA2LIG0.76
PHN1,10-PHENANTHROLINEA,B2FU70.76
OBI1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIMEA,B2GYW0.76
CLQN4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-
DIETHYL-PENTANE-1,4-DIAMINE		A1CET0.86
NTNISONICOTINAMIDINEA7ADH0.75
C4CN-(4-chlorobenzyl)-N',N'-dimethyl-
N-pyridin-2-ylethane-1,2-diamine		A2RA70.84
HBP1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIMEA,B2GYV0.78
HBP1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIMEA,B2JF00.78
BVF4-METHYLPYRIDIN-2-AMINEA,B3E670.72
BVF4-METHYLPYRIDIN-2-AMINEA2EUT0.72
TH4{(2Z)-3-[(6-chloropyridin-3-yl)methyl]-
1,3-thiazolidin-2-ylidene}cyanamide		A,B,C,D,E3C840.78
L123-(2-PYRIDIN-4-YLETHYL)-1H-INDOLEA1W840.74
TSH2-(1H-INDOL-3-YL)ETHANIMINED,H2AGY0.72
TSH2-(1H-INDOL-3-YL)ETHANIMINED,H2AH00.72
TSH2-(1H-INDOL-3-YL)ETHANIMINED,H2AGX0.72
7609-(3-PHENYLMETHYLAMINO)-1,2,3,4-
TETRAHYDROACRIDINE		A1DX40.72
3MP3-METHYLPYRIDINEA1EUB0.79
3MP3-METHYLPYRIDINEA1BM60.79
KSFN-(2-chlorophenyl)-5-phenylimidazo[1,5-
a]pyrazin-8-amine		A2ZM10.72
2781-(1-methyl-1H-pyrrol-2-yl)methanamineX2RBV0.72
INDINDOLEA1L4H0.71
INDINDOLEA,B,G1O7N0.71
INDINDOLEA185L0.71
INDINDOLEA,B1EG90.71
INDINDOLEA,B1UUV0.71
INDINDOLEA,C,E2B240.71
INDINDOLEA,B,C,D,E,F2P850.71