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Compile Data Set for Download or QSAR

Found 8939 hits with Last Name = 'wilson' and Initial = 'j'   
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
HRH3


(RAT)
BDBM22911
PNG
(2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide |...)
Show SMILES NC(=N)SCCc1cnc[nH]1
Show InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
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0.100n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 293: 771-8 (2000)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2348HX8
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50205787
PNG
((E)-5-fluoro-2-(2-(5-(2-fluorophenylsulfonyl)pyrid...)
Show SMILES Oc1cc(F)ccc1\C=C\c1ccc(cn1)S(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C19H13F2NO3S/c20-14-7-5-13(18(23)11-14)6-8-15-9-10-16(12-22-15)26(24,25)19-4-2-1-3-17(19)21/h1-12,23H/b8-6+
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0.190n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
5-Hydroxytryptamine receptor 6 (5-HT6)


(Homo sapiens (Human))
BDBM50090529
PNG
(2-[1-(Naphthalene-1-sulfonyl)-1H-indol-6-yl]-octah...)
Show SMILES O=S(=O)(c1cccc2ccccc12)n1ccc2ccc(cc12)N1CCN2CCCC2C1
Show InChI InChI=1S/C25H25N3O2S/c29-31(30,25-9-3-6-19-5-1-2-8-23(19)25)28-14-12-20-10-11-21(17-24(20)28)27-16-15-26-13-4-7-22(26)18-27/h1-3,5-6,8-12,14,17,22H,4,7,13,15-16,18H2
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0.200n/an/an/an/an/an/an/an/a



NPS Allelix Corp.

Curated by ChEMBL


Assay Description
Displacement of [3H]-LSD from human 5-hydroxytryptamine 6 receptor expressed in HEK 293 cells


Bioorg Med Chem Lett 10: 1719-21 (2000)


BindingDB Entry DOI: 10.7270/Q2BP021W
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM331979
PNG
((R)- or (S)-2- (3,4-dimethoxy- benzyl)-6-(1-(1- (2...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)-c2cn(cn2)C(C)c2ccc(cc2F)C(F)(F)F)cc1OC
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0.200n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10195201 (2019)


BindingDB Entry DOI: 10.7270/Q20G3N7K
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50209809
PNG
(4-(3-(dimethylamino)-1-(4-(3-(piperidin-1-yl)propo...)
Show SMILES CN(C)CCC(Oc1ccc(cc1)C#N)c1ccc(OCCCN2CCCCC2)cc1 |w:5.4|
Show InChI InChI=1S/C26H35N3O2/c1-28(2)19-15-26(31-25-11-7-22(21-27)8-12-25)23-9-13-24(14-10-23)30-20-6-18-29-16-4-3-5-17-29/h7-14,26H,3-6,15-20H2,1-2H3
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0.200n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development

Curated by ChEMBL


Assay Description
Binding affinity at human histamine H3 receptor


Bioorg Med Chem Lett 17: 3130-5 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.034
BindingDB Entry DOI: 10.7270/Q2H131QK
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22911
PNG
(2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide |...)
Show SMILES NC(=N)SCCc1cnc[nH]1
Show InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
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0.200n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 293: 771-8 (2000)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2348HX8
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50346209
PNG
(5-(3-cyclobutyl-2,3,4,5-tetrahydro-1H-benzo[d]azep...)
Show SMILES CNC(=O)c1cnc(Oc2ccc3CCN(CCc3c2)C2CCC2)cn1
Show InChI InChI=1S/C20H24N4O2/c1-21-20(25)18-12-23-19(13-22-18)26-17-6-5-14-7-9-24(16-3-2-4-16)10-8-15(14)11-17/h5-6,11-13,16H,2-4,7-10H2,1H3,(H,21,25)
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0.210n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells


Eur J Med Chem 44: 4413-25 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.007
BindingDB Entry DOI: 10.7270/Q28S4Q7C
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50244934
PNG
(5'-O-[N-(2-Hydroxybenzoyl)sulfamoyl]-2-phenyladeno...)
Show SMILES Nc1nc(nc2n(cnc12)[C@@H]1O[C@H](COS(=O)(=O)[N-]C(=O)c2ccccc2O)[C@@H](O)[C@H]1O)-c1ccccc1 |r|
Show InChI InChI=1S/C23H22N6O8S/c24-19-16-21(27-20(26-19)12-6-2-1-3-7-12)29(11-25-16)23-18(32)17(31)15(37-23)10-36-38(34,35)28-22(33)13-8-4-5-9-14(13)30/h1-9,11,15,17-18,23,31-32H,10H2,(H4,24,26,27,28,30,33)/p-1/t15-,17-,18-,23-/m1/s1
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0.270n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412833
PNG
(CHEMBL611772)
Show SMILES CCCCCCc1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C25H31N9O8S/c1-2-3-4-5-8-14-11-34(32-30-14)25-28-21(26)18-22(29-25)33(13-27-18)24-20(37)19(36)17(42-24)12-41-43(39,40)31-23(38)15-9-6-7-10-16(15)35/h6-7,9-11,13,17,19-20,24,35-37H,2-5,8,12H2,1H3,(H,31,38)(H2,26,28,29)
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0.290n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22911
PNG
(2-(3H-imidazol-4-yl)ethylsulfanylmethanimidamide |...)
Show SMILES NC(=N)SCCc1cnc[nH]1
Show InChI InChI=1S/C6H10N4S/c7-6(8)11-2-1-5-3-9-4-10-5/h3-4H,1-2H2,(H3,7,8)(H,9,10)
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0.300n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 59: 420-6 (2001)


Article DOI: 10.1111/cbdd.12713
BindingDB Entry DOI: 10.7270/Q26Q1VSR
More data for this
Ligand-Target Pair
Prostaglandin E2 receptor EP1 subtype (EP1)


(Homo sapiens (Human))
BDBM50160917
PNG
(3-(3-(2-(benzyloxy)-5-chlorophenyl)thiophen-2-yl)b...)
Show SMILES OC(=O)c1cccc(c1)-c1sccc1-c1cc(Cl)ccc1OCc1ccccc1
Show InChI InChI=1S/C24H17ClO3S/c25-19-9-10-22(28-15-16-5-2-1-3-6-16)21(14-19)20-11-12-29-23(20)17-7-4-8-18(13-17)24(26)27/h1-14H,15H2,(H,26,27)
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0.300n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR


Bioorg Med Chem Lett 16: 2666-71 (2006)


Article DOI: 10.1016/j.bmcl.2006.02.014
BindingDB Entry DOI: 10.7270/Q2J102RM
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50217586
PNG
(CHEMBL442080 | N-(4-(3-((methylamino)methyl)-4-(4-...)
Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCNC1CC1
Show InChI InChI=1S/C22H26N2OS/c1-23-16-18-15-17(5-3-4-14-24-19-7-8-19)6-13-22(18)25-20-9-11-21(26-2)12-10-20/h6,9-13,15,19,23-24H,4,7-8,14,16H2,1-2H3
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0.300n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to rat SERT


Bioorg Med Chem Lett 17: 4799-803 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.061
BindingDB Entry DOI: 10.7270/Q2F18ZFF
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412824
PNG
(CHEMBL611766)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)C1CCCCC1
Show InChI InChI=1S/C25H29N9O8S/c26-21-18-22(29-25(28-21)34-10-15(30-32-34)13-6-2-1-3-7-13)33(12-27-18)24-20(37)19(36)17(42-24)11-41-43(39,40)31-23(38)14-8-4-5-9-16(14)35/h4-5,8-10,12-13,17,19-20,24,35-37H,1-3,6-7,11H2,(H,31,38)(H2,26,28,29)
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0.320n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
5-hydroxytryptamine receptor 2A


(Homo sapiens (Human))
BDBM50169842
PNG
(1-(2,4-difluorophenethyl)-4-fluoro-4-(4-fluorophen...)
Show SMILES Fc1ccc(cc1)S(=O)(=O)C1(F)CCN(CCc2ccc(F)cc2F)CC1
Show InChI InChI=1S/C19H19F4NO2S/c20-15-3-5-17(6-4-15)27(25,26)19(23)8-11-24(12-9-19)10-7-14-1-2-16(21)13-18(14)22/h1-6,13H,7-12H2
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0.390n/an/an/an/an/an/an/an/a



Merck Sharp and Dohme

Curated by ChEMBL


Assay Description
Displacement of [3H]ketanserin from human 5HT2A receptor expressed in CHO cells


Bioorg Med Chem Lett 17: 2643-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.098
BindingDB Entry DOI: 10.7270/Q2F47PZH
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22542
PNG
(4-(1H-imidazol-4-ylmethyl)piperidine | 4-(1H-imida...)
Show SMILES C(C1CCNCC1)c1cnc[nH]1
Show InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
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0.400n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 59: 420-6 (2001)


Article DOI: 10.1111/cbdd.12713
BindingDB Entry DOI: 10.7270/Q26Q1VSR
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22541
PNG
(CLOBENPROPIT | Clobenpropit | N''-[(4-chlorophenyl...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12|
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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0.400n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 293: 771-8 (2000)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2348HX8
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11551
PNG
((3R)-N-hydroxy-2-[(4-methoxy-1,1-biphenyl-4-yl)met...)
Show SMILES COc1ccc(cc1)-c1ccc(CN2[C@H](CCCS2(=O)=O)C(=O)NO)cc1 |r|
Show InChI InChI=1S/C19H22N2O5S/c1-26-17-10-8-16(9-11-17)15-6-4-14(5-7-15)13-21-18(19(22)20-23)3-2-12-27(21,24)25/h4-11,18,23H,2-3,12-13H2,1H3,(H,20,22)/t18-/m1/s1
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0.400n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem Lett 18: 1140-5 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.129
BindingDB Entry DOI: 10.7270/Q2BP02JM
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50160855
PNG
(1-[4-(4-chloro-phenoxy)-phenyl]-1,7,9-triaza-spiro...)
Show SMILES Clc1ccc(Oc2ccc(cc2)N2C(=O)CCC22C(=O)NC(=O)NC2=O)cc1
Show InChI InChI=1S/C19H14ClN3O5/c20-11-1-5-13(6-2-11)28-14-7-3-12(4-8-14)23-15(24)9-10-19(23)16(25)21-18(27)22-17(19)26/h1-8H,9-10H2,(H2,21,22,25,26,27)
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0.400n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem Lett 18: 1140-5 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.129
BindingDB Entry DOI: 10.7270/Q2BP02JM
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50217575
PNG
(4-(4-(3-((methylamino)methyl)-4-(4-(methylthio)phe...)
Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCNC(=O)C1
Show InChI InChI=1S/C23H27N3O2S/c1-24-16-19-15-18(5-3-4-13-26-14-12-25-23(27)17-26)6-11-22(19)28-20-7-9-21(29-2)10-8-20/h6-11,15,24H,4,12-14,16-17H2,1-2H3,(H,25,27)
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0.400n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to rat SERT


Bioorg Med Chem Lett 17: 4799-803 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.061
BindingDB Entry DOI: 10.7270/Q2F18ZFF
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412382
PNG
(CHEMBL611777)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)C#Cc1ccccc1
Show InChI InChI=1S/C25H22N6O8S/c26-22-19-23(29-18(28-22)11-10-14-6-2-1-3-7-14)31(13-27-19)25-21(34)20(33)17(39-25)12-38-40(36,37)30-24(35)15-8-4-5-9-16(15)32/h1-9,13,17,20-21,25,32-34H,12H2,(H,30,35)(H2,26,28,29)
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0.400n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis recombinant MbtA expressed in Escherichia coli by ATP-PPi exchange assay


J Med Chem 51: 5349-70 (2008)


Article DOI: 10.1021/jm800567v
BindingDB Entry DOI: 10.7270/Q2BZ66X7
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50159110
PNG
(1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piper...)
Show SMILES C(COc1ccc(CN2CCCCC2)cc1)CN1CCCCC1
Show InChI InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2
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0.400n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells


Bioorg Med Chem Lett 16: 897-900 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.003
BindingDB Entry DOI: 10.7270/Q2H131M7
More data for this
Ligand-Target Pair
Phosphodiesterase (PDE2A3)


(Macaca mulatta (Rhesus macaque))
BDBM355246
PNG
(US9815796, Example 337)
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent




US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
cGMP-dependent 3',5'-cyclic phosphodiesterase


(Homo sapiens (Human))
BDBM331979
PNG
((R)- or (S)-2- (3,4-dimethoxy- benzyl)-6-(1-(1- (2...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)-c2cn(cn2)C(C)c2ccc(cc2F)C(F)(F)F)cc1OC
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10195201 (2019)


BindingDB Entry DOI: 10.7270/Q20G3N7K
More data for this
Ligand-Target Pair
Phosphodiesterase


(Macaca mulatta (Rhesus macaque))
BDBM331979
PNG
((R)- or (S)-2- (3,4-dimethoxy- benzyl)-6-(1-(1- (2...)
Show SMILES COc1ccc(Cc2nc(cc(=O)[nH]2)-c2cn(cn2)C(C)c2ccc(cc2F)C(F)(F)F)cc1OC
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0.400n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent




US Patent US10195201 (2019)


BindingDB Entry DOI: 10.7270/Q20G3N7K
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50217584
PNG
((5-(4-(4-isopropylpiperazin-1-yl)butyl)-2-(4-(meth...)
Show SMILES CNCc1cc(CCCCN2CCN(CC2)C(C)C)ccc1Oc1ccc(SC)cc1
Show InChI InChI=1S/C26H39N3OS/c1-21(2)29-17-15-28(16-18-29)14-6-5-7-22-8-13-26(23(19-22)20-27-3)30-24-9-11-25(31-4)12-10-24/h8-13,19,21,27H,5-7,14-18,20H2,1-4H3
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0.400n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to rat SERT


Bioorg Med Chem Lett 17: 4799-803 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.061
BindingDB Entry DOI: 10.7270/Q2F18ZFF
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412832
PNG
(CHEMBL612049)
Show SMILES CCCCCCCc1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C26H33N9O8S/c1-2-3-4-5-6-9-15-12-35(33-31-15)26-29-22(27)19-23(30-26)34(14-28-19)25-21(38)20(37)18(43-25)13-42-44(40,41)32-24(39)16-10-7-8-11-17(16)36/h7-8,10-12,14,18,20-21,25,36-38H,2-6,9,13H2,1H3,(H,32,39)(H2,27,29,30)
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0.410n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM81946
PNG
(CAS_96850-13-4 | LU 19,005 | LU 19-005)
Show SMILES CN[C@H]1C[C@@H](c2ccccc12)c1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C16H15Cl2N/c1-19-16-9-13(11-4-2-3-5-12(11)16)10-6-7-14(17)15(18)8-10/h2-8,13,16,19H,9H2,1H3/t13-,16+/m1/s1
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0.410n/an/an/an/an/an/an/an/a



University of Toronto

Curated by PDSP Ki Database




Mol Pharmacol 45: 125-35 (1994)


BindingDB Entry DOI: 10.7270/Q2NG4P5C
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50410342
PNG
(CHEMBL195408)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)C#N
Show InChI InChI=1S/C16H18N2O/c1-12-3-2-7-18(12)8-6-15-10-14-9-13(11-17)4-5-16(14)19-15/h4-5,9-10,12H,2-3,6-8H2,1H3/t12-/m1/s1
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0.447n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Mean binding affinity for human H3 receptor


J Med Chem 48: 2229-38 (2005)


Article DOI: 10.1021/jm049212n
BindingDB Entry DOI: 10.7270/Q2GB258T
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase (PDE2A)


(Homo sapiens (Human))
BDBM354912
PNG
(1-Methylcyclopropanamine Oxalate | US9815796, Exam...)
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0.450n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent




US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50139391
PNG
((R)-4-(2-(2-(2-methylpyrrolidin-1-yl)ethyl)benzofu...)
Show SMILES C[C@@H]1CCCN1CCc1cc2cc(ccc2o1)-c1ccc(cc1)C#N |r|
Show InChI InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells


Eur J Med Chem 44: 4413-25 (2009)


Article DOI: 10.1016/j.ejmech.2009.06.007
BindingDB Entry DOI: 10.7270/Q28S4Q7C
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412826
PNG
(CHEMBL612048)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)C1CC1
Show InChI InChI=1S/C22H23N9O8S/c23-18-15-19(26-22(25-18)31-7-12(27-29-31)10-5-6-10)30(9-24-15)21-17(34)16(33)14(39-21)8-38-40(36,37)28-20(35)11-3-1-2-4-13(11)32/h1-4,7,9-10,14,16-17,21,32-34H,5-6,8H2,(H,28,35)(H2,23,25,26)
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0.460n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412819
PNG
(CHEMBL611785)
Show SMILES Cc1ccc(cc1)-c1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C26H25N9O8S/c1-13-6-8-14(9-7-13)16-10-35(33-31-16)26-29-22(27)19-23(30-26)34(12-28-19)25-21(38)20(37)18(43-25)11-42-44(40,41)32-24(39)15-4-2-3-5-17(15)36/h2-10,12,18,20-21,25,36-38H,11H2,1H3,(H,32,39)(H2,27,29,30)
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0.480n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase (PDE2A)


(Homo sapiens (Human))
BDBM355376
PNG
(N-{(1R)-2,2-dimethyl-1-[4- (trifluoromethoxy)pheny...)
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0.490n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent




US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50177731
PNG
(CHEMBL204872 | dimethyl-{2-[4-(3-piperidin-1-yl-pr...)
Show SMILES CN(C)CCc1ccc(OCCCN2CCCCC2)cc1
Show InChI InChI=1S/C18H30N2O/c1-19(2)15-11-17-7-9-18(10-8-17)21-16-6-14-20-12-4-3-5-13-20/h7-10H,3-6,11-16H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development

Curated by ChEMBL


Assay Description
Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells


Bioorg Med Chem Lett 16: 897-900 (2006)


Article DOI: 10.1016/j.bmcl.2005.11.003
BindingDB Entry DOI: 10.7270/Q2H131M7
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22530
PNG
(N(alpha)-Methylhistamine | N-alpha-methylhistamine...)
Show SMILES CNCCc1cnc[nH]1
Show InChI InChI=1S/C6H11N3/c1-7-3-2-6-4-8-5-9-6/h4-5,7H,2-3H2,1H3,(H,8,9)
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0.5n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 59: 420-6 (2001)


Article DOI: 10.1111/cbdd.12713
BindingDB Entry DOI: 10.7270/Q26Q1VSR
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22541
PNG
(CLOBENPROPIT | Clobenpropit | N''-[(4-chlorophenyl...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12|
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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0.5n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 293: 771-8 (2000)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2348HX8
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50371305
PNG
(CHEMBL272077)
Show SMILES CNCc1cc(ccc1Oc1ccc(Cl)cc1)C(=O)N1CCCN(CC1)C(C)C
Show InChI InChI=1S/C23H30ClN3O2/c1-17(2)26-11-4-12-27(14-13-26)23(28)18-5-10-22(19(15-18)16-25-3)29-21-8-6-20(24)7-9-21/h5-10,15,17,25H,4,11-14,16H2,1-3H3
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0.5n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development L.L.C.

Curated by ChEMBL


Assay Description
Inhibition of human histamine H3 receptor


Bioorg Med Chem Lett 18: 39-43 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.016
BindingDB Entry DOI: 10.7270/Q2R49RMD
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50217592
PNG
((5-(4-(4-isopropylpiperazin-1-yl)but-1-ynyl)-2-(4-...)
Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCN(CC1)C(C)C
Show InChI InChI=1S/C26H35N3OS/c1-21(2)29-17-15-28(16-18-29)14-6-5-7-22-8-13-26(23(19-22)20-27-3)30-24-9-11-25(31-4)12-10-24/h8-13,19,21,27H,6,14-18,20H2,1-4H3
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0.5n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to rat SERT


Bioorg Med Chem Lett 17: 4799-803 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.061
BindingDB Entry DOI: 10.7270/Q2F18ZFF
More data for this
Ligand-Target Pair
Monoamine transporters; Norepinephrine & serotonin


(Rattus norvegicus (rat))
BDBM50217593
PNG
((5-bromo-2-(4-(methylthio)phenoxy)phenyl)-N-methyl...)
Show SMILES CNCc1cc(Br)ccc1Oc1ccc(SC)cc1
Show InChI InChI=1S/C15H16BrNOS/c1-17-10-11-9-12(16)3-8-15(11)18-13-4-6-14(19-2)7-5-13/h3-9,17H,10H2,1-2H3
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0.5n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research & Development LLC

Curated by ChEMBL


Assay Description
Binding affinity to rat SERT


Bioorg Med Chem Lett 17: 4799-803 (2007)


Article DOI: 10.1016/j.bmcl.2007.06.061
BindingDB Entry DOI: 10.7270/Q2F18ZFF
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase (PDE2A)


(Homo sapiens (Human))
BDBM355552
PNG
(N-{(1S)-1-[2-chloro-4- (trifluoromethyl)phenyl]-2-...)
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0.5n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent




US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
HRH3


(RAT)
BDBM22542
PNG
(4-(1H-imidazol-4-ylmethyl)piperidine | 4-(1H-imida...)
Show SMILES C(C1CCNCC1)c1cnc[nH]1
Show InChI InChI=1S/C9H15N3/c1-3-10-4-2-8(1)5-9-6-11-7-12-9/h6-8,10H,1-5H2,(H,11,12)
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0.5n/an/an/an/an/an/an/an/a



R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




J Pharmacol Exp Ther 293: 771-8 (2000)


Article DOI: 10.1016/j.bioorg.2016.01.003
BindingDB Entry DOI: 10.7270/Q2348HX8
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase (PDE2A)


(Homo sapiens (Human))
BDBM355445
PNG
(N-[(1R)-1-(4-cyclopropylphenyl)- 2,2-dimethylpropy...)
PDB
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0.510n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent




US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
3',5'-cyclic phosphodiesterase (PDE2A)


(Homo sapiens (Human))
BDBM354913
PNG
(2-Methyl-2-(1H-pyrazol-1-yl)propanimidamide acetat...)
PDB
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0.520n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent




US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412825
PNG
(CHEMBL609105)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)C1CCCC1
Show InChI InChI=1S/C24H27N9O8S/c25-20-17-21(28-24(27-20)33-9-14(29-31-33)12-5-1-2-6-12)32(11-26-17)23-19(36)18(35)16(41-23)10-40-42(38,39)30-22(37)13-7-3-4-8-15(13)34/h3-4,7-9,11-12,16,18-19,23,34-36H,1-2,5-6,10H2,(H,30,37)(H2,25,27,28)
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0.540n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
Phosphodiesterase (PDE2A3)


(Macaca mulatta (Rhesus macaque))
BDBM354912
PNG
(1-Methylcyclopropanamine Oxalate | US9815796, Exam...)
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0.540n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent




US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Phosphodiesterase (PDE2A3)


(Macaca mulatta (Rhesus macaque))
BDBM354913
PNG
(2-Methyl-2-(1H-pyrazol-1-yl)propanimidamide acetat...)
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0.560n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Corp.; MSD R & D (China) Co. LTD.

US Patent




US Patent US9815796 (2017)


BindingDB Entry DOI: 10.7270/Q2V69MQQ
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50159110
PNG
(1-(3-(4-(piperidin-1-ylmethyl)phenoxy)propyl)piper...)
Show SMILES C(COc1ccc(CN2CCCCC2)cc1)CN1CCCCC1
Show InChI InChI=1S/C20H32N2O/c1-3-12-21(13-4-1)16-7-17-23-20-10-8-19(9-11-20)18-22-14-5-2-6-15-22/h8-11H,1-7,12-18H2
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0.560n/an/an/an/an/an/an/an/a



Johnson & Johnson Pharmaceutical Research and Development, LLC

Curated by PDSP Ki Database




Br J Pharmacol 143: 649-61 (2004)


Article DOI: 10.1038/sj.bjp.0705964
BindingDB Entry DOI: 10.7270/Q2319TF2
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412848
PNG
(CHEMBL612052)
Show SMILES Nc1nc(nc2n(cnc12)C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O)-n1cc(nn1)-c1cccc(O)c1
Show InChI InChI=1S/C25H23N9O9S/c26-21-18-22(29-25(28-21)34-9-15(30-32-34)12-4-3-5-13(35)8-12)33(11-27-18)24-20(38)19(37)17(43-24)10-42-44(40,41)31-23(39)14-6-1-2-7-16(14)36/h1-9,11,17,19-20,24,35-38H,10H2,(H,31,39)(H2,26,28,29)
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0.570n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
2,3-dihydroxybenzoate-AMP ligase


(Mycobacterium tuberculosis)
BDBM50412821
PNG
(CHEMBL608839)
Show SMILES Cc1ccccc1-c1cn(nn1)-c1nc(N)c2ncn(C3OC(COS(=O)(=O)NC(=O)c4ccccc4O)C(O)C3O)c2n1
Show InChI InChI=1S/C26H25N9O8S/c1-13-6-2-3-7-14(13)16-10-35(33-31-16)26-29-22(27)19-23(30-26)34(12-28-19)25-21(38)20(37)18(43-25)11-42-44(40,41)32-24(39)15-8-4-5-9-17(15)36/h2-10,12,18,20-21,25,36-38H,11H2,1H3,(H,32,39)(H2,27,29,30)
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0.590n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of Mycobacterium tuberculosis MbtA expressed in Escherichia coli assessed as ATP-[32P]Ppi exchange


J Med Chem 51: 7495-507 (2009)


Article DOI: 10.1021/jm8008037
BindingDB Entry DOI: 10.7270/Q2HH6M96
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22541
PNG
(CLOBENPROPIT | Clobenpropit | N''-[(4-chlorophenyl...)
Show SMILES NC(SCCCc1cnc[nH]1)=NCc1ccc(Cl)cc1 |w:11.12|
Show InChI InChI=1S/C14H17ClN4S/c15-12-5-3-11(4-6-12)8-18-14(16)20-7-1-2-13-9-17-10-19-13/h3-6,9-10H,1-2,7-8H2,(H2,16,18)(H,17,19)
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0.600n/an/an/an/an/an/an/an/a



The R. W. Johnson Pharmaceutical Research Institute

Curated by PDSP Ki Database




Mol Pharmacol 59: 420-6 (2001)


Article DOI: 10.1111/cbdd.12713
BindingDB Entry DOI: 10.7270/Q26Q1VSR
More data for this
Ligand-Target Pair
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