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Compile Data Set for Download or QSAR

Found 4400 hits with Last Name = 'yang' and Initial = 'h'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor X


(Homo sapiens (Human))
BDBM50124984
PNG
((R)-5-Guanidino-2-phenylmethanesulfonylamino-penta...)
Show SMILES NC(=N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)33-19(35)14-32-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,34H,4-5,8-11,14-15H2,(H,32,37)(H,33,35)(H4,25,26,30)(H4,27,28,31)/t17-,18-/m1/s1
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0.0130n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Trypsin I


(Bos taurus (bovine))
BDBM50124947
PNG
(CHEMBL453539)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



Nanyang Technological University

Curated by ChEMBL


Assay Description
Inhibition of bovine beta-trypsin type-3 using L-BAPNA as substrate preincubated for 5 mins followed by substrate addition measured over 60 mins


J Med Chem 60: 504-510 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01011
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50124975
PNG
(2-[4-(5-Chloro-3-methyl-benzo[b]thiophene-2-sulfon...)
Show SMILES Cc1c(sc2ccc(Cl)cc12)S(=O)(=O)N1CCN(CC(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)C(=O)C1
Show InChI InChI=1S/C24H28ClN7O5S3/c1-14-16-11-15(25)4-5-18(16)39-23(14)40(36,37)32-9-8-31(20(34)13-32)12-19(33)30-17(3-2-6-29-24(26)27)21(35)22-28-7-10-38-22/h4-5,7,10-11,17H,2-3,6,8-9,12-13H2,1H3,(H,30,33)(H4,26,27,29)
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0.170n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50125017
PNG
(CHEMBL350976 | N-((R)-5-Guanidino-2-phenylmethanes...)
Show SMILES NC(=N)NCCC[C@@H](NCC(=O)NC(=O)[C@@H](CCCNC(N)=N)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)32-14-19(35)33-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,32,34H,4-5,8-11,14-15H2,(H4,25,26,30)(H4,27,28,31)(H,33,35,37)/t17-,18-/m1/s1
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0.650n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against serine protease thrombin


Bioorg Med Chem Lett 13: 729-32 (2003)


Article DOI: 10.1016/s0960-894x(02)01038-7
BindingDB Entry DOI: 10.7270/Q2T72GTS
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 1A (5-HT1A)


(Homo sapiens (Human))
BDBM10755
PNG
(14C-5-hydroxy tryptamine creatinine disulfate | 2-...)
Show SMILES NCCc1c[nH]c2ccc(O)cc12
Show InChI InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
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0.900n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]8-OH-DPAT from 5-HT1A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter


Bioorg Med Chem 21: 856-68 (2013)


Article DOI: 10.1016/j.bmc.2012.12.016
BindingDB Entry DOI: 10.7270/Q2JD4Z4M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244317
PNG
(2-(4-ethoxybenzyl)-1-(cyclopentylmethyl)-N,N-dieth...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C27H35N3O2/c1-4-29(5-2)27(31)22-13-16-25-24(18-22)28-26(30(25)19-21-9-7-8-10-21)17-20-11-14-23(15-12-20)32-6-3/h11-16,18,21H,4-10,17,19H2,1-3H3
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1n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Trypsin I


(Bos taurus (bovine))
BDBM50124947
PNG
(CHEMBL453539)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1
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1n/an/an/an/an/an/an/an/a



Nanyang Technological University

Curated by ChEMBL


Assay Description
Inhibition of bovine beta-trypsin using N-t-Boc Gln-Ala-Arg-AMC as substrate preincubated with enzyme followed by substrate addition by Dixon plot an...


J Med Chem 60: 504-510 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01011
More data for this
Ligand-Target Pair
D(2) dopamine receptor


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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1.20n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]spiperone from dopamine D2 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter


Bioorg Med Chem 21: 856-68 (2013)


Article DOI: 10.1016/j.bmc.2012.12.016
BindingDB Entry DOI: 10.7270/Q2JD4Z4M
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM82247
PNG
(8-Chloro-3-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-b...)
Show SMILES CN1CCc2cc(Cl)c(O)cc2[C@H](C1)c1ccccc1
Show InChI InChI=1S/C17H18ClNO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter


Bioorg Med Chem 21: 856-68 (2013)


Article DOI: 10.1016/j.bmc.2012.12.016
BindingDB Entry DOI: 10.7270/Q2JD4Z4M
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50124979
PNG
(2-[4-(5-Chloro-naphthalene-2-sulfonyl)-2-oxo-piper...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc2c(Cl)cccc2c1)C(=O)c1nccs1
Show InChI InChI=1S/C25H28ClN7O5S2/c26-19-4-1-3-16-13-17(6-7-18(16)19)40(37,38)33-11-10-32(22(35)15-33)14-21(34)31-20(5-2-8-30-25(27)28)23(36)24-29-9-12-39-24/h1,3-4,6-7,9,12-13,20H,2,5,8,10-11,14-15H2,(H,31,34)(H4,27,28,30)
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1.30n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50124992
PNG
(CHEMBL162461 | N-[(R)-4-Guanidino-1-(thiazole-2-ca...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)S(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C22H29N7O5S2/c23-22(24)26-8-4-7-17(20(32)21-25-9-12-35-21)27-18(30)13-28-10-11-29(14-19(28)31)36(33,34)15-16-5-2-1-3-6-16/h1-3,5-6,9,12,17H,4,7-8,10-11,13-15H2,(H,27,30)(H4,23,24,26)/t17-/m1/s1
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1.40n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244316
PNG
(2-(4-ethoxybenzyl)-1-(cyclobutylmethyl)-N,N-diethy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C26H33N3O2/c1-4-28(5-2)26(30)21-12-15-24-23(17-21)27-25(29(24)18-20-8-7-9-20)16-19-10-13-22(14-11-19)31-6-3/h10-15,17,20H,4-9,16,18H2,1-3H3
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1.60n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16047
PNG
((4S)-4-[(2S)-2-[(2R,4S,5S)-5-[(2S)-2-[(2S)-2-[(4S)...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(O)=O)C(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C41H64N8O14/c1-20(2)16-27(46-39(60)28(19-31(43)51)47-40(61)34(21(3)4)49-37(58)25(42)12-14-32(52)53)30(50)17-22(5)35(56)44-23(6)36(57)45-26(13-15-33(54)55)38(59)48-29(41(62)63)18-24-10-8-7-9-11-24/h7-11,20-23,25-30,34,50H,12-19,42H2,1-6H3,(H2,43,51)(H,44,56)(H,45,57)(H,46,60)(H,47,61)(H,48,59)(H,49,58)(H,52,53)(H,54,55)(H,62,63)/t22-,23+,25+,26+,27+,28+,29+,30+,34+/m1/s1
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1.60n/an/an/an/an/an/an/an/a



Eli Lilly and Company

Curated by ChEMBL


Assay Description
Inhibition of human beta-secretase


Bioorg Med Chem Lett 13: 4335-9 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.037
BindingDB Entry DOI: 10.7270/Q2513ZR3
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50150413
PNG
(CHEMBL413049 | N-[2-(4-Fluoro-phenyl)-ethyl]-N''-[...)
Show SMILES C[C@H](Nc1nc(N)nc(NCCc2ccc(F)cc2)n1)c1ccc(F)cc1
Show InChI InChI=1S/C19H20F2N6/c1-12(14-4-8-16(21)9-5-14)24-19-26-17(22)25-18(27-19)23-11-10-13-2-6-15(20)7-3-13/h2-9,12H,10-11H2,1H3,(H4,22,23,24,25,26,27)/t12-/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-Hydroxy tryptamine 7 receptor


Bioorg Med Chem Lett 14: 4245-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.008
BindingDB Entry DOI: 10.7270/Q2GM86RJ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50150407
PNG
(CHEMBL180086 | N-[1-(4-Fluoro-phenyl)-ethyl]-N''-(...)
Show SMILES CC(Nc1nc(N)nc(NCCc2cccs2)n1)c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN6S/c1-11(12-4-6-13(18)7-5-12)21-17-23-15(19)22-16(24-17)20-9-8-14-3-2-10-25-14/h2-7,10-11H,8-9H2,1H3,(H4,19,20,21,22,23,24)
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-Hydroxy tryptamine 7 receptor


Bioorg Med Chem Lett 14: 4245-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.008
BindingDB Entry DOI: 10.7270/Q2GM86RJ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50150408
PNG
(CHEMBL182937 | N-[2-(4-Fluoro-phenoxy)-ethyl]-N''-...)
Show SMILES C[C@H](Nc1nc(N)nc(NCCOc2ccc(F)cc2)n1)c1ccc(F)cc1
Show InChI InChI=1S/C19H20F2N6O/c1-12(13-2-4-14(20)5-3-13)24-19-26-17(22)25-18(27-19)23-10-11-28-16-8-6-15(21)7-9-16/h2-9,12H,10-11H2,1H3,(H4,22,23,24,25,26,27)/t12-/m0/s1
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2n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-Hydroxy tryptamine 7 receptor


Bioorg Med Chem Lett 14: 4245-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.008
BindingDB Entry DOI: 10.7270/Q2GM86RJ
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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2n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 22: 3884-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.128
BindingDB Entry DOI: 10.7270/Q28P61JV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50124995
PNG
(2-[4-(4-Chloro-benzenesulfonyl)-2-oxo-piperazin-1-...)
Show SMILES NC(=N)NCCC[C@@H](NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(Cl)cc1)C(=O)c1nccs1
Show InChI InChI=1S/C21H26ClN7O5S2/c22-14-3-5-15(6-4-14)36(33,34)29-10-9-28(18(31)13-29)12-17(30)27-16(2-1-7-26-21(23)24)19(32)20-25-8-11-35-20/h3-6,8,11,16H,1-2,7,9-10,12-13H2,(H,27,30)(H4,23,24,26)/t16-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Trypsin I


(Bos taurus (bovine))
BDBM50124947
PNG
(CHEMBL453539)
Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O)[C@@H](C)CC
Show InChI InChI=1S/C67H104N18O18S2/c1-6-35(3)51-62(99)79-44-33-104-105-34-45(78-55(92)39(20-13-25-71-67(69)70)73-49(88)31-72-54(91)41(30-50(89)90)75-60(97)46-21-14-26-83(46)64(101)42(76-58(44)95)29-38-17-9-8-10-18-38)59(96)82-53(37(5)87)63(100)74-40(19-11-12-24-68)56(93)77-43(32-86)57(94)81-52(36(4)7-2)66(103)85-28-16-23-48(85)65(102)84-27-15-22-47(84)61(98)80-51/h8-10,17-18,35-37,39-48,51-53,86-87H,6-7,11-16,19-34,68H2,1-5H3,(H,72,91)(H,73,88)(H,74,100)(H,75,97)(H,76,95)(H,77,93)(H,78,92)(H,79,99)(H,80,98)(H,81,94)(H,82,96)(H,89,90)(H4,69,70,71)/t35-,36-,37+,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,51-,52-,53-/m0/s1
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2.40n/an/an/an/an/an/an/an/a



Nanyang Technological University

Curated by ChEMBL


Assay Description
Inhibition of bovine beta-trypsin using BAPNA as substrate preincubated for 15 mins followed by substrate addition measured over 60 mins by Dixon plo...


J Med Chem 60: 504-510 (2017)


Article DOI: 10.1021/acs.jmedchem.6b01011
More data for this
Ligand-Target Pair
Beta-secretase 1


(Homo sapiens (Human))
BDBM16250
PNG
(CHEMBL290001 | N-(tert-butoxycarbonyl)-L-valyl-N-[...)
Show SMILES CSCC[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)C[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1
Show InChI InChI=1S/C37H63N5O7S/c1-22(2)19-28(29(43)20-25(7)32(44)41-30(23(3)4)34(46)38-21-26-15-13-12-14-16-26)40-33(45)27(17-18-50-11)39-35(47)31(24(5)6)42-36(48)49-37(8,9)10/h12-16,22-25,27-31,43H,17-21H2,1-11H3,(H,38,46)(H,39,47)(H,40,45)(H,41,44)(H,42,48)/t25-,27+,28+,29+,30+,31+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



Lilly Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibition of Beta-secretase-1 in HEK293 (Human Embryonic Kidney) cell line.


Bioorg Med Chem Lett 14: 239-43 (2003)


Article DOI: 10.1016/j.bmcl.2003.09.084
BindingDB Entry DOI: 10.7270/Q2MW2HP3
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50387561
PNG
(CHEMBL2057455 | US9359372, DC037079)
Show SMILES COc1cc2C[C@@H]3N(CCc4cc(OC)c(O)cc34)Cc2c(OC)c1
Show InChI InChI=1S/C20H23NO4/c1-23-14-6-13-7-17-15-10-18(22)20(25-3)8-12(15)4-5-21(17)11-16(13)19(9-14)24-2/h6,8-10,17,22H,4-5,7,11H2,1-3H3/t17-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter


Bioorg Med Chem 21: 856-68 (2013)


Article DOI: 10.1016/j.bmc.2012.12.016
BindingDB Entry DOI: 10.7270/Q2JD4Z4M
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50124972
PNG
(CHEMBL163174 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc2ccccc2c1)C(=O)c1nccs1
Show InChI InChI=1S/C25H29N7O5S2/c26-25(27)29-9-3-6-20(23(35)24-28-10-13-38-24)30-21(33)15-31-11-12-32(16-22(31)34)39(36,37)19-8-7-17-4-1-2-5-18(17)14-19/h1-2,4-5,7-8,10,13-14,20H,3,6,9,11-12,15-16H2,(H,30,33)(H4,26,27,29)
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2.70n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50159089
PNG
(CHEMBL180523 | N,N-Dibutyl-2-[6,8-dichloro-2-(4-ch...)
Show SMILES CCCCN(CCCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26Cl3N3O/c1-3-5-11-28(12-6-4-2)21(30)14-20-22(16-7-9-17(24)10-8-16)27-23-19(26)13-18(25)15-29(20)23/h7-10,13,15H,3-6,11-12,14H2,1-2H3
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2.70n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50159089
PNG
(CHEMBL180523 | N,N-Dibutyl-2-[6,8-dichloro-2-(4-ch...)
Show SMILES CCCCN(CCCC)C(=O)Cc1c(nc2c(Cl)cc(Cl)cn12)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H26Cl3N3O/c1-3-5-11-28(12-6-4-2)21(30)14-20-22(16-7-9-17(24)10-8-16)27-23-19(26)13-18(25)15-29(20)23/h7-10,13,15H,3-6,11-12,14H2,1-2H3
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2.70n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244060
PNG
(2-(4-ethoxybenzyl)-1-(cyclopropylmethyl)-N,N-dipro...)
Show SMILES CCCN(CCC)C(=O)c1ccc2n(CC3CC3)c(Cc3ccc(OCC)cc3)nc2c1
Show InChI InChI=1S/C27H35N3O2/c1-4-15-29(16-5-2)27(31)22-11-14-25-24(18-22)28-26(30(25)19-21-7-8-21)17-20-9-12-23(13-10-20)32-6-3/h9-14,18,21H,4-8,15-17,19H2,1-3H3
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2.80n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244319
PNG
(1-adamantan-1-ylmethyl-2-(4-ethoxy-benzyl)-1H-benz...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC23CC4CC(CC(C4)C2)C3)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C32H41N3O2/c1-4-34(5-2)31(36)26-9-12-29-28(17-26)33-30(16-22-7-10-27(11-8-22)37-6-3)35(29)21-32-18-23-13-24(19-32)15-25(14-23)20-32/h7-12,17,23-25H,4-6,13-16,18-21H2,1-3H3
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2.80n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50384144
PNG
(CHEMBL2029719)
Show SMILES CCN(CCCC(=O)NC1CC1)C(=O)c1ccc2n(C)c3CCC(Cc3c2c1)C1CCOCC1
Show InChI InChI=1S/C28H39N3O3/c1-3-31(14-4-5-27(32)29-22-8-9-22)28(33)21-7-11-26-24(18-21)23-17-20(6-10-25(23)30(26)2)19-12-15-34-16-13-19/h7,11,18-20,22H,3-6,8-10,12-17H2,1-2H3,(H,29,32)
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2.80n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 3884-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.128
BindingDB Entry DOI: 10.7270/Q28P61JV
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM60994
PNG
((10R,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tet...)
Show SMILES CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
Show InChI InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM21281
PNG
((11R)-2-methyl-11-(morpholin-4-ylmethyl)-3-(naphth...)
Show SMILES Cc1c(C(=O)c2cccc3ccccc23)c2cccc3OC[C@@H](CN4CCOCC4)n1c23
Show InChI InChI=1S/C27H26N2O3/c1-18-25(27(30)22-9-4-7-19-6-2-3-8-21(19)22)23-10-5-11-24-26(23)29(18)20(17-32-24)16-28-12-14-31-15-13-28/h2-11,20H,12-17H2,1H3/t20-/m1/s1
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2.90n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 17: 6183-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.019
BindingDB Entry DOI: 10.7270/Q2TH8MD3
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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2.90n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]Ketanserin from 5-HT2A receptor (unknown origin) expressed in HEK293 cells by liquid scintillation counter


Bioorg Med Chem 21: 856-68 (2013)


Article DOI: 10.1016/j.bmc.2012.12.016
BindingDB Entry DOI: 10.7270/Q2JD4Z4M
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50150410
PNG
(CHEMBL182174 | N-(2-Phenoxy-ethyl)-N''-((S)-1-phen...)
Show SMILES C[C@H](Nc1nc(N)nc(NCCOc2ccccc2)n1)c1ccccc1
Show InChI InChI=1S/C19H22N6O/c1-14(15-8-4-2-5-9-15)22-19-24-17(20)23-18(25-19)21-12-13-26-16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H4,20,21,22,23,24,25)/t14-/m0/s1
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-Hydroxy tryptamine 7 receptor


Bioorg Med Chem Lett 14: 4245-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.008
BindingDB Entry DOI: 10.7270/Q2GM86RJ
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 7 (5-HT7)


(Homo sapiens (Human))
BDBM50150412
PNG
(CHEMBL183862 | N-(2-Phenoxy-ethyl)-N''-((S)-1-phen...)
Show SMILES C[C@H](Nc1ncnc(NCCOc2ccccc2)n1)c1ccccc1
Show InChI InChI=1S/C19H21N5O/c1-15(16-8-4-2-5-9-16)23-19-22-14-21-18(24-19)20-12-13-25-17-10-6-3-7-11-17/h2-11,14-15H,12-13H2,1H3,(H2,20,21,22,23,24)/t15-/m0/s1
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3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against 5-Hydroxy tryptamine 7 receptor


Bioorg Med Chem Lett 14: 4245-8 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.008
BindingDB Entry DOI: 10.7270/Q2GM86RJ
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50045877
PNG
(2-(2-(4-fluorophenyl)-1H-indol-3-yl)-N,N-dihexylac...)
Show SMILES CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)-c1ccc(F)cc1
Show InChI InChI=1S/C28H37FN2O/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3
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3.30n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
Translocator protein


(Homo sapiens (Human))
BDBM50045877
PNG
(2-(2-(4-fluorophenyl)-1H-indol-3-yl)-N,N-dihexylac...)
Show SMILES CCCCCCN(CCCCCC)C(=O)Cc1c([nH]c2ccccc12)-c1ccc(F)cc1
Show InChI InChI=1S/C28H37FN2O/c1-3-5-7-11-19-31(20-12-8-6-4-2)27(32)21-25-24-13-9-10-14-26(24)30-28(25)22-15-17-23(29)18-16-22/h9-10,13-18,30H,3-8,11-12,19-21H2,1-2H3
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3.30n/an/an/an/an/an/an/an/a



Korea Institute of Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of TSPO (unknown origin)


Eur J Med Chem 125: 1172-1192 (2017)


Article DOI: 10.1016/j.ejmech.2016.11.017
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50378584
PNG
(STEPHOLIDINE)
Show SMILES COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(O)c4OC
Show InChI InChI=1S/C19H21NO4/c1-23-18-8-12-5-6-20-10-14-11(3-4-16(21)19(14)24-2)7-15(20)13(12)9-17(18)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
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3.40n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter


Bioorg Med Chem 21: 856-68 (2013)


Article DOI: 10.1016/j.bmc.2012.12.016
BindingDB Entry DOI: 10.7270/Q2JD4Z4M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244318
PNG
(2-(4-ethoxybenzyl)-1-(cyclohexylmethyl)-N,N-diethy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCCCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C28H37N3O2/c1-4-30(5-2)28(32)23-14-17-26-25(19-23)29-27(31(26)20-22-10-8-7-9-11-22)18-21-12-15-24(16-13-21)33-6-3/h12-17,19,22H,4-11,18,20H2,1-3H3
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3.70n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50243706
PNG
(2-(4-ethoxybenzyl)-N,N-diethyl-1-((tetrahydro-2H-p...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CCOCC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C27H35N3O3/c1-4-29(5-2)27(31)22-9-12-25-24(18-22)28-26(30(25)19-21-13-15-32-16-14-21)17-20-7-10-23(11-8-20)33-6-3/h7-12,18,21H,4-6,13-17,19H2,1-3H3
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3.90n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244140
PNG
(CHEMBL517283 | N-(2-(4-ethoxybenzyl)-1-(cyclopropy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CC2)N(C)C(=O)CC(C)C)cc1
Show InChI InChI=1S/C26H33N3O2/c1-5-31-22-11-8-19(9-12-22)15-25-27-23-16-21(28(4)26(30)14-18(2)3)10-13-24(23)29(25)17-20-6-7-20/h8-13,16,18,20H,5-7,14-15,17H2,1-4H3
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4n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244214
PNG
(CHEMBL458142 | N-(2-(4-ethoxybenzyl)-1-(cyclopropy...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CC2)N(C)C(=O)N2CCCCC2)cc1
Show InChI InChI=1S/C27H34N4O2/c1-3-33-23-12-9-20(10-13-23)17-26-28-24-18-22(11-14-25(24)31(26)19-21-7-8-21)29(2)27(32)30-15-5-4-6-16-30/h9-14,18,21H,3-8,15-17,19H2,1-2H3
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4n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244277
PNG
(2-(4-ethoxybenzyl)-1-(cyclopropylmethyl)-N,N-dieth...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CC2CC2)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C25H31N3O2/c1-4-27(5-2)25(29)20-11-14-23-22(16-20)26-24(28(23)17-19-7-8-19)15-18-9-12-21(13-10-18)30-6-3/h9-14,16,19H,4-8,15,17H2,1-3H3
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4.10n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50429044
PNG
(CHEMBL2334893 | US9359372, DC037029)
Show SMILES COc1cc2CCN3Cc4cc5OCOc5cc4C[C@H]3c2cc1O
Show InChI InChI=1S/C19H19NO4/c1-22-17-5-11-2-3-20-9-13-7-19-18(23-10-24-19)6-12(13)4-15(20)14(11)8-16(17)21/h5-8,15,21H,2-4,9-10H2,1H3/t15-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter


Bioorg Med Chem 21: 856-68 (2013)


Article DOI: 10.1016/j.bmc.2012.12.016
BindingDB Entry DOI: 10.7270/Q2JD4Z4M
More data for this
Ligand-Target Pair
Cannabinoid receptor 1


(Homo sapiens (Human))
BDBM50384161
PNG
(CHEMBL2029727)
Show SMILES CCN(CC(=O)NC1CC1)C(=O)c1ccc2n(C)c3CC[C@H](Cc3c2c1)C1CCOCC1
Show InChI InChI=1S/C26H35N3O3/c1-3-29(16-25(30)27-20-6-7-20)26(31)19-5-9-24-22(15-19)21-14-18(4-8-23(21)28(24)2)17-10-12-32-13-11-17/h5,9,15,17-18,20H,3-4,6-8,10-14,16H2,1-2H3,(H,27,30)/t18-/m1/s1
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4.20n/an/an/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cells


Bioorg Med Chem Lett 22: 3884-9 (2012)


Article DOI: 10.1016/j.bmcl.2012.04.128
BindingDB Entry DOI: 10.7270/Q28P61JV
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50222785
PNG
((2-cyclopentyl-4-(isopropylsulfonyl)-1,2,3,4-tetra...)
Show SMILES CC(C)S(=O)(=O)n1c2CN(Cc2c2cc(ccc12)C(=O)N1CCC(C)CC1)C1CCCC1
Show InChI InChI=1S/C25H35N3O3S/c1-17(2)32(30,31)28-23-9-8-19(25(29)26-12-10-18(3)11-13-26)14-21(23)22-15-27(16-24(22)28)20-6-4-5-7-20/h8-9,14,17-18,20H,4-7,10-13,15-16H2,1-3H3
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4.20n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montreal

Curated by ChEMBL


Assay Description
Binding affinity to human CB2 receptor


Bioorg Med Chem Lett 17: 6183-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.019
BindingDB Entry DOI: 10.7270/Q2TH8MD3
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50124990
PNG
(CHEMBL355376 | N-[4-Guanidino-1-(thiazole-2-carbon...)
Show SMILES NC(=N)NCCCC(NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1cccc2cccnc12)C(=O)c1nccs1
Show InChI InChI=1S/C24H28N8O5S2/c25-24(26)29-9-3-6-17(22(35)23-28-10-13-38-23)30-19(33)14-31-11-12-32(15-20(31)34)39(36,37)18-7-1-4-16-5-2-8-27-21(16)18/h1-2,4-5,7-8,10,13,17H,3,6,9,11-12,14-15H2,(H,30,33)(H4,25,26,29)
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4.40n/an/an/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
In vitro binding affinity towards factor Xa


Bioorg Med Chem Lett 13: 723-8 (2003)


Article DOI: 10.1016/s0960-894x(02)01037-5
BindingDB Entry DOI: 10.7270/Q2Z037JH
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244276
PNG
(2-(4-ethoxybenzyl)-N,N-diethyl-1-isopentyl-1H-benz...)
Show SMILES CCOc1ccc(Cc2nc3cc(ccc3n2CCC(C)C)C(=O)N(CC)CC)cc1
Show InChI InChI=1S/C26H35N3O2/c1-6-28(7-2)26(30)21-11-14-24-23(18-21)27-25(29(24)16-15-19(4)5)17-20-9-12-22(13-10-20)31-8-3/h9-14,18-19H,6-8,15-17H2,1-5H3
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4.5n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
D(1A) dopamine receptor


(Homo sapiens (Human))
BDBM50429057
PNG
(CHEMBL2334891)
Show SMILES COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC
Show InChI InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
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4.5n/an/an/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Displacement of [3H]SCH23390 from dopamine D1 receptor (unknown origin) expressed in human HEK293 cells by liquid scintillation counter


Bioorg Med Chem 21: 856-68 (2013)


Article DOI: 10.1016/j.bmc.2012.12.016
BindingDB Entry DOI: 10.7270/Q2JD4Z4M
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50243961
PNG
(2-(4-isopropoxybenzyl)-N,N-diethyl-1-isopentyl-1H-...)
Show SMILES CCN(CC)C(=O)c1ccc2n(CCC(C)C)c(Cc3ccc(OC(C)C)cc3)nc2c1
Show InChI InChI=1S/C27H37N3O2/c1-7-29(8-2)27(31)22-11-14-25-24(18-22)28-26(30(25)16-15-19(3)4)17-21-9-12-23(13-10-21)32-20(5)6/h9-14,18-20H,7-8,15-17H2,1-6H3
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4.5n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50432209
PNG
(BIBR-1048 | BIBR-1048-BS-RS1 | DABIGATRAN ETEXILAT...)
Show SMILES CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c2ccccn2)cc1
Show InChI InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
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4.5n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Bioorg Med Chem Lett 23: 2089-92 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.126
BindingDB Entry DOI: 10.7270/Q2HH6MF0
More data for this
Ligand-Target Pair
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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4.5n/an/an/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Binding affinity to human thrombin


Eur J Med Chem 57: 21-8 (2012)


Article DOI: 10.1016/j.ejmech.2012.09.016
BindingDB Entry DOI: 10.7270/Q2D50P1S
More data for this
Ligand-Target Pair
Cannabinoid receptor 2


(Homo sapiens (Human))
BDBM50244010
PNG
(2-(4-phenoxybenzyl)-N,N-diethyl-1-isopentyl-1H-ben...)
Show SMILES CCN(CC)C(=O)c1ccc2n(CCC(C)C)c(Cc3ccc(Oc4ccccc4)cc3)nc2c1
Show InChI InChI=1S/C30H35N3O2/c1-5-32(6-2)30(34)24-14-17-28-27(21-24)31-29(33(28)19-18-22(3)4)20-23-12-15-26(16-13-23)35-25-10-8-7-9-11-25/h7-17,21-22H,5-6,18-20H2,1-4H3
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4.90n/an/an/an/an/an/an/an/a



AstraZeneca R&D Montréal

Curated by ChEMBL


Assay Description
Displacement of [3H]CP55940 from human CB2 receptor


Bioorg Med Chem Lett 18: 3695-700 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.073
BindingDB Entry DOI: 10.7270/Q2J38SBN
More data for this
Ligand-Target Pair
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