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Ligands with its PDB code and its tanimoto calculated from the molecule, present in the database, which has for MMscode: MMs01729648

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


LigandLigand nameChainPDBTanimotoLigand in PDB
LigandLigand nameChainPDBTanimotoLigand in PDB
C1D1-(2-{[(6-AMINO-2-METHYLPYRIDIN-
3-YL)METHYL]AMINO}ETHYL)-6-CHLORO-
3-[(2,2-DIFLUORO-2-PYRIDIN-2-YLETHYL)AMINO]-
1,4-DIHYDROPYRAZIN-2-OL		H,I2BXU0.7
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
INDINDOLEA1L4H0.74
INDINDOLEA,B,G1O7N0.74
INDINDOLEA185L0.74
INDINDOLEA,B1EG90.74
INDINDOLEA,B1UUV0.74
INDINDOLEA,C,E2B240.74
INDINDOLEA,B,C,D,E,F2P850.74
NA9N-(CARBOXYMETHYL)-3-CYCLOHEXYL-
D-ALANYL-N-({6-[AMINO(IMINO)METHYL]PYRIDIN-
3-YL}METHYL)-N~2~-METHYL-L-ALANINAMIDE		H,P2A2X0.71
PY7PYRIDIN-4-YLMETHANOLA2EUR0.72
3643-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-
DIPHOSPHONOETHYL)PYRIDINIUM		A,B2E940.76
BMON-ACRIDIN-9-YL-N'-[3-(ACRIDIN-9-
YLAMINO)PROPYL]PROPANE-1,3-DIAMINE		A2GJB0.7
CDO2-((R)-1-((S)-2-(N-(6-CARBAMIMIDOYLPYRIDIN-
3-YL)METHYLCARBAMOYL)-2H-PYRROL-
1(5H)-YL)-3-CYCLOHEXYL-1-OXOPROPAN-
2-YLAMINO)ACETIC ACID		H2ANM0.7
C4CN-(4-chlorobenzyl)-N',N'-dimethyl-
N-pyridin-2-ylethane-1,2-diamine		A2RA70.71
7933-{[(1R)-1-phenylethyl]amino}-4-
(pyridin-4-ylamino)cyclobut-3-ene-
1,2-dione		A3FPM0.73
PRLPROFLAVINH,I1BCU0.73
PRLPROFLAVINA,B,D,E1QVT0.73
PRLPROFLAVINA,B2KD40.73
PRLPROFLAVINA1QVU0.73
PY23-(MERCAPTOMETHYLENE)PYRIDINEA,B1IDA0.77
LIG3-PYRIDIN-4-YL-2,4-DIHYDRO-INDENO[1,2-
.C.]PYRAZOLE		P1JVP0.74
PRM3,8-DIAMINO-5[3-(DIETHYLMETHYLAMMONIO)PROPYL]-
6-PHENYLPHENANTHRIDINIUM		A,B1N5R0.7
F11N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-
9-YLPENTANE-1,5-DIAMINE		A2CMF0.71
D4GA,B,C,D2FDY0.75
SB64-(4-FLUOROPHENYL)-1-CYCLOROPROPYLMETHYL-
5-(4-PYRIDYL)-IMIDAZOLE		A1BL60.75
SB9HYDROXY[3-(6-METHYLPYRIDIN-2-YL)PROPYL]FORMAMIDEP2AIE0.8
TSS2-(1H-INDOL-3-YL)ETHANAMINEA,B,D,H2IUQ0.75
TSS2-(1H-INDOL-3-YL)ETHANAMINEA,B2FPB0.75
TSS2-(1H-INDOL-3-YL)ETHANAMINED,H2AGW0.75
TSS2-(1H-INDOL-3-YL)ETHANAMINEA2PQL0.75
A2TN-[1-(3-METHYLBUTYL)PIPERIDIN-4-
YL]-N-{4-[METHYL(PYRIDIN-4-YL)AMINO]BENZYL}-
4-PENTYLBENZAMIDE		A,B2IGY0.7
PIU1-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}-
2,4,6-TRIMETHYLPYRIDINIUM		A1ZE80.75
LG45-METHYLPYRIDIN-2-AMINEA2EUP0.74
Y27(R)-TRANS-4-(1-AMINOETHYL)-N-(4-
PYRIDYL) CYCLOHEXANECARBOXAMIDE		A2GNF0.8
Y27(R)-TRANS-4-(1-AMINOETHYL)-N-(4-
PYRIDYL) CYCLOHEXANECARBOXAMIDE		A2H9V0.8
Y27(R)-TRANS-4-(1-AMINOETHYL)-N-(4-
PYRIDYL) CYCLOHEXANECARBOXAMIDE		A,B2ETR0.8
Y27(R)-TRANS-4-(1-AMINOETHYL)-N-(4-
PYRIDYL) CYCLOHEXANECARBOXAMIDE		A2GNJ0.8
Y27(R)-TRANS-4-(1-AMINOETHYL)-N-(4-
PYRIDYL) CYCLOHEXANECARBOXAMIDE		A1Q8T0.8
11XN-(pyridin-3-ylmethyl)anilineA3EJ00.82
GG54-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-
4-YL]PYRIDINE		A3HVC0.76
RIS1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-
PHOSPHONIC ACID		A1YV50.74
RIS1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-
PHOSPHONIC ACID		A,B1RQJ0.74
RIS1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-
PHOSPHONIC ACID		A1YQ70.74
RIS1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-
PHOSPHONIC ACID		A1YHL0.74
RIS1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-
PHOSPHONIC ACID		A2QIS0.74
RIS1-HYDROXY-2-(3-PYRIDINYL)ETHYLIDENE BIS-
PHOSPHONIC ACID		A,B2O1O0.74
5CH5-chloro-6'-methyl-3-[4-(methylsulfonyl)phenyl]-
2,3'-bipyridine		A3CFL0.72
ISZ4-(DIAZENYLCARBONYL)PYRIDINEA,B,C,D1W6F0.72
ISZ4-(DIAZENYLCARBONYL)PYRIDINEA2V2E0.72
ISZ4-(DIAZENYLCARBONYL)PYRIDINEX2VCF0.72
ISZ4-(DIAZENYLCARBONYL)PYRIDINEA2VCS0.72
ISZ4-(DIAZENYLCARBONYL)PYRIDINEA2VCN0.72
ISZ4-(DIAZENYLCARBONYL)PYRIDINEA,B1XR30.72
NCANICOTINAMIDEA,B2E5D0.7
NCANICOTINAMIDEA,B,C,D2Z770.7
NCANICOTINAMIDEA,B1DMA0.7
NCANICOTINAMIDEA,B1ISM0.7
NCANICOTINAMIDEA,B1YC50.7
NCANICOTINAMIDEA2ZB70.7
NCANICOTINAMIDEA,B,C,D,E,F,
G,H		1R150.7
NCANICOTINAMIDEA,B2QQG0.7
NCANICOTINAMIDEA2OTV0.7
NCANICOTINAMIDEA2QHF0.7
NCANICOTINAMIDEA,B,C,D2C8A0.7
NCANICOTINAMIDEA,B2HJH0.7
NCANICOTINAMIDEA2A150.7
NCANICOTINAMIDEA2R6V0.7
NCANICOTINAMIDEA,B1ISI0.7
NCANICOTINAMIDEA,D,E2R9J0.7
NCANICOTINAMIDEA2H4J0.7
NCANICOTINAMIDEA,B2OD90.7
NCANICOTINAMIDEA,B,C,D,E1YC20.7
NCANICOTINAMIDEA,B3DZG0.7
NCANICOTINAMIDEA1OJU0.7
N12N-[(1R)-2-[(1-{[({6-[AMINO(IMINO)METHYL]PYRIDIN-
3-YL}METHYL)AMINO]CARBONYL}CYCLOPENTYL)AMINO]-
1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]GLYCINE		H,P2ANK0.7
IQUN-(2-AMINOETHYL)ISOQUINOLINE-5-
SULFONAMIDE		A,B,C,D2CKE0.73
4602-[5-(6-METHYLPYRIDIN-2-YL)-2,3-
DIHYDRO-1H-PYRAZOL-4-YL]-1,5-NAPHTHYRIDINE		A1VJY0.71
M775-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINEA,B2ESM0.71
M775-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINEA,B2F2U0.71
M775-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINEA2GNI0.71
M775-(1,4-DIAZEPAN-1-SULFONYL)ISOQUINOLINEA1Q8W0.71
LL13-pyridin-4-yl-1H-indazoleA3DNE0.75
5IQISOQUINOLIN-5-AMINEA,B2F2T0.82
ISQISOQUINOLINEA1GDK0.82
SB54-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL-
5-(2-AMINO-4-PYRIMIDINYL)IMIDAZOLE		A1BMK0.71
3AP3-AMINOPYRIDINEA1AEF0.74
MILMILRINONEA,B1TLM0.73
PY14-(3-PYRIDIN-2-YL-1H-PYRAZOL-4-
YL)QUINOLINE		A1PY50.7
I409-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINEA1QON0.73
2451-(2-chloropyridin-4-yl)-3-phenylureaA2QKN0.71
HI64-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-
1-YL}METHOXY)METHYL]PYRIDINIUM		A,B2WHQ0.77
HI64-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-
1-YL}METHOXY)METHYL]PYRIDINIUM		A,B2WHP0.77
HI64-(AMINOCARBONYL)-1-[({2-[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-
1-YL}METHOXY)METHYL]PYRIDINIUM		A,B2GYU0.77
AA7N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-
9-YLHEPTANE-1,7-DIAMINE		A2CKM0.71
K274-carbamoyl-1-(3-{4-[(E)-(hydroxyimino)methyl]pyridinium-
1-yl}propyl)pyridinium		A,B2WHR0.74
2461-benzyl-3-(2-chloropyridin-4-yl)ureaA2QPM0.72
0471-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-
1H-INDOL-3-YL]METHYL}METHANAMINE		A,B2PJL0.74
11P[(7R)-6,7-dihydro-5H-cyclopenta[c]pyridin-
7-yl(hydroxy)methylene]bis(phosphonic acid)		A2RAH0.72
1SQISOQUINOLIN-1-AMINEA2OHK0.76
AUP2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-
TETRAHYDRO-2H-ISOPHOSPHINDOL-1-
YL)PYRIDINE		A2AAQ0.85
HBP1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIMEA,B2GYV0.88
HBP1,7-HEPTYLENE-BIS-N,N'-SYN-2-PYRIDINIUMALDOXIMEA,B2JF00.88
PF74-(quinolin-3-ylmethyl)piperidine-
1-carboxylic acid		A,B2VYA0.81
JI2N-{(3S,4S)-4-[(6-aminopyridin-2-
yl)methyl]pyrrolidin-3-yl}ethane-
1,2-diamine		A,B3B3N0.74
JI2N-{(3S,4S)-4-[(6-aminopyridin-2-
yl)methyl]pyrrolidin-3-yl}ethane-
1,2-diamine		A,B3DQR0.74
TSH2-(1H-INDOL-3-YL)ETHANIMINED,H2AGY0.75
TSH2-(1H-INDOL-3-YL)ETHANIMINED,H2AH00.75
TSH2-(1H-INDOL-3-YL)ETHANIMINED,H2AGX0.75
7609-(3-PHENYLMETHYLAMINO)-1,2,3,4-
TETRAHYDROACRIDINE		A1DX40.75
DPT4,7-DIMETHYL-[1,10]PHENANTHROLINEA,B1I530.79
8APN~3~-BENZYLPYRIDINE-2,3-DIAMINEA2OHM0.76
C532-IMINO-5-(1-PYRIDIN-2-YL-METH-
(E)-YLIDENE)-1,3-THIAZOLIDIN-4-
ONE		A2V0D0.71
MOJ(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-
3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-
5(6H)-one oxime		A3FT80.75
PHN1,10-PHENANTHROLINEA1LIH0.8
PHN1,10-PHENANTHROLINEA2LIG0.8
PHN1,10-PHENANTHROLINEA,B2FU70.8
2862-ethenyl-1-methylpyridiniumX2RC20.84
CLQN4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-
DIETHYL-PENTANE-1,4-DIAMINE		A1CET0.74
APY2-AMINOMETHYL-PYRIDINEA,B,I1HIV0.83
APY2-AMINOMETHYL-PYRIDINEI1IVP0.83
736(11S)-8-CHLORO-11-[1-(METHYLSULFONYL)PIPERIDIN-
4-YL]-6-PIPERAZIN-1-YL-11H-BENZO[5,6]CYCLOHEPTA[1,2-
B]PYRIDINE		B2BED0.71
PPX[PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-
4-YLAMINO)-ETHYL]-AMINE		E,H1QBV0.7
2781-(1-methyl-1H-pyrrol-2-yl)methanamineX2RBV0.73
BVF4-METHYLPYRIDIN-2-AMINEA,B3E670.73
BVF4-METHYLPYRIDIN-2-AMINEA2EUT0.73
PYS2-PYRIDINETHIOLA,B1CTE0.74
PYS2-PYRIDINETHIOLA2IPP0.74
CM9CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-
1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE		A2W090.7
6IP6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-
2-AMINE		A2OHP0.72
DA1PYRIDINE-2,5-DIAMINEA2AQD0.71
DGBN-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-
3-PYRIDIN-3-YLPROPANAMIDE		A,B2G970.72
DGBN-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-
3-PYRIDIN-3-YLPROPANAMIDE		A,B2GVJ0.72
DEQDEQUALINIUMA,B,D,E1JT60.72
DEQDEQUALINIUMA,B,D,E3BR20.72
DEQDEQUALINIUMA1OYD0.72
DEQDEQUALINIUMA,B,D,E3BT90.72
DEQDEQUALINIUMA,B,D,E3BTJ0.72
DEQDEQUALINIUMA,B,D,E3BR10.72
MYTMETYRAPONEA1PHG0.73
MYTMETYRAPONEA1W0G0.73
NTNISONICOTINAMIDINEA7ADH0.78
HLO1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-
1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM		A,B2JEY0.77
HLO1-[({2,4-BIS[(E)-(HYDROXYIMINO)METHYL]PYRIDINIUM-
1-YL}METHOXY)METHYL]-4-CARBAMOYLPYRIDINIUM		A,B2JEZ0.77
2755-amino-1,2-dimethylpyridiniumX2RBW0.79
2AQQUINOLIN-2-AMINEA2OHL0.71
QMSN-(QUINOLIN-8-YL)METHANESULFONAMIDEA2BB70.76
L123-(2-PYRIDIN-4-YLETHYL)-1H-INDOLEA1W840.77
SPY4-HYDROSULFONYLPYRIDINEA,B1IDB0.72
FPH3-(4-FLUOROPHENYL)-2-PYRIDIN-4-
YL-1H-PYRROLO[3,2-B]PYRIDIN-1-OL		A1OZ10.78
C48N1-(1-DIMETHYLCARBAMOYL-2-PHENYL-
ETHYL)-2-OXO-N4-(2-PYRIDIN-2-YL-
ETHYL)-SUCCINAMIDE		A1CVZ0.72
AGE(2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-
1H-pyrrol-2-yl]prop-2-enamide		A,B,C3F070.72
8IPN~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-
2,3-DIAMINE		A2OHR0.74
OBI1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIMEA,B2GYW0.83
1CM(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDEA2CI00.78
A8NN-9-(1',2',3',4'-TETRAHYDROACRIDINYL)-
1,8-DIAMINOOCTANE		A1UT60.74
RW14-phenylpyrimidineA,B,C3B9S0.79
1PS3-PYRIDINIUM-1-YLPROPANE-1-SULFONATEA,B,C,D2RFQ0.74
1PS3-PYRIDINIUM-1-YLPROPANE-1-SULFONATEA,B,C,D,E,F2GA40.74
1PS3-PYRIDINIUM-1-YLPROPANE-1-SULFONATEA,B,C,D,E,F1R4P0.74
IMQ(2R,3R,4S)-2-(hydroxymethyl)-1-
(quinolin-8-ylmethyl)pyrrolidine-
3,4-diol		A,B3EPX0.73
BP53-(2,2'-BIPYRIDIN-5-YL)-L-ALANINEA2PXH0.73
NPMN-[(1E)-PYRIDIN-2-YLMETHYLENE]-
N-[4-(4-{[(1E)-PYRIDIN-2-YLMETHYLENE]AMINO}BENZYL)PHENYL]AMINE		A,B2ET00.86
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,C1MUE0.71
NI93-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUMA2OPM0.71
NI93-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUMA,B3DYF0.71
NI93-FLUORO-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL)PYRIDINIUMA,B3DYG0.71
AS34-METHYL-6-PROPYLPYRIDIN-2-AMINEA,B3E6N0.73
3MP3-METHYLPYRIDINEA1EUB0.81
3MP3-METHYLPYRIDINEA1BM60.81
CIIN-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamideA2W0A0.74
TOX2-AMINO-3-(1-HYDROPEROXY-1H-INDOL-
3-YL)PROPAN-1-OL		A,B2DV20.71
TOX2-AMINO-3-(1-HYDROPEROXY-1H-INDOL-
3-YL)PROPAN-1-OL		A,B2FXJ0.71
JI13-({(3S,4S)-4-[(6-aminopyridin-
2-yl)methyl]pyrrolidin-3-yl}amino)propan-
1-ol		A,B3B3M0.71
THATACRINEA,B2AOW0.75
THATACRINEA,B,C,D,E,F1MX10.75
THATACRINEA,B2AOX0.75
THATACRINEA1ACJ0.75
5803-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-
2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-
B]PYRAZOLE		A1RW80.71
EPJEPIBATIDINEA,B,C,D,E2BYQ0.77
4AP4-AMINOPYRIDINEA1AEG0.74
M2C(2S)-2-AMINO-4-(METHYLSULFANYL)-
1-PYRIDIN-2-YLBUTANE-1,1-DIOL		A1QXY0.7
MIB(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-
3-EN-2-ONE		A1ZS50.74
PBO1-PYRIDIN-3-YLBUTAN-1-ONEA1PYJ0.75
PYF3-PYRIDINYLCARBINOLA,B1R160.71
IQSN-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOLINESULFONAMIDEE1YDS0.71
SM5(1E)-5-(1-piperidin-4-yl-3-pyridin-
4-yl-1H-pyrazol-4-yl)-2,3-dihydro-
1H-inden-1-one oxime		A,B3D4Q0.75
IQP1-(5-ISOQUINOLINESULFONYL)-2-METHYLPIPERAZINEE1YDR0.71
3B3(2S)-1-AMINO-3-[(5-NITROQUINOLIN-
8-YL)AMINO]PROPAN-2-OL		A2CGV0.7
IMB[(ISOQUINOLIN-1-YLAMINO)-PHOSPHONO-
METHYL]-PHOSPHONIC ACID		A,B1T1R0.71