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Compile Data Set for Download or QSAR

Found 3622 hits with Last Name = 'jia' and Initial = 'x'   
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
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430060
PNG
(CHEMBL2336421)
Show SMILES CCc1cc(CC(NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C36H48N8O3/c1-2-26-20-25(21-28-23-37-40-33(26)28)22-32(34(45)42-16-10-29(11-17-42)41-14-6-3-7-15-41)39-35(46)43-18-12-30(13-19-43)44-24-27-8-4-5-9-31(27)38-36(44)47/h4-5,8-9,20-21,23,29-30,32H,2-3,6-7,10-19,22,24H2,1H3,(H,37,40)(H,38,47)(H,39,46)
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377655
PNG
(CHEMBL260160)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1F)-n1ccccc1=O
Show InChI InChI=1S/C25H17Cl2FN4O4/c1-36-20-11-15(27)10-18(25(35)30-21-8-5-14(26)13-29-21)23(20)31-24(34)17-7-6-16(12-19(17)28)32-9-3-2-4-22(32)33/h2-13H,1H3,(H,31,34)(H,29,30,35)
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0.00500n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50273292
PNG
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(7-methyl-1H-i...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C35H46N8O3/c1-24-19-25(20-27-22-36-39-32(24)27)21-31(33(44)41-15-9-28(10-16-41)40-13-5-2-6-14-40)38-34(45)42-17-11-29(12-18-42)43-23-26-7-3-4-8-30(26)37-35(43)46/h3-4,7-8,19-20,22,28-29,31H,2,5-6,9-18,21,23H2,1H3,(H,36,39)(H,37,46)(H,38,45)/t31-/m1/s1
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0.00730n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430061
PNG
(CHEMBL2336422)
Show SMILES Clc1cc(CC(NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C34H43ClN8O3/c35-28-19-23(18-25-21-36-39-31(25)28)20-30(32(44)41-14-8-26(9-15-41)40-12-4-1-5-13-40)38-33(45)42-16-10-27(11-17-42)43-22-24-6-2-3-7-29(24)37-34(43)46/h2-3,6-7,18-19,21,26-27,30H,1,4-5,8-17,20,22H2,(H,36,39)(H,37,46)(H,38,45)
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0.0110n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50273292
PNG
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(7-methyl-1H-i...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C35H46N8O3/c1-24-19-25(20-27-22-36-39-32(24)27)21-31(33(44)41-15-9-28(10-16-41)40-13-5-2-6-14-40)38-34(45)42-17-11-29(12-18-42)43-23-26-7-3-4-8-30(26)37-35(43)46/h3-4,7-8,19-20,22,28-29,31H,2,5-6,9-18,21,23H2,1H3,(H,36,39)(H,37,46)(H,38,45)/t31-/m1/s1
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0.0120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377635
PNG
(CHEMBL402980)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1)-n1ccccc1=O
Show InChI InChI=1S/C25H18Cl2N4O4/c1-35-20-13-17(27)12-19(25(34)29-21-10-7-16(26)14-28-21)23(20)30-24(33)15-5-8-18(9-6-15)31-11-3-2-4-22(31)32/h2-14H,1H3,(H,30,33)(H,28,29,34)
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0.0130n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50268484
PNG
((R)-4-(8-Fluoro-2-oxo-1,2-dihydroquinazolin-3(4H)-...)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3cccc(F)c3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C35H45FN8O3/c1-23-18-24(19-26-21-37-40-31(23)26)20-30(33(45)42-14-8-27(9-15-42)41-12-3-2-4-13-41)38-34(46)43-16-10-28(11-17-43)44-22-25-6-5-7-29(36)32(25)39-35(44)47/h5-7,18-19,21,27-28,30H,2-4,8-17,20,22H2,1H3,(H,37,40)(H,38,46)(H,39,47)/t30-/m1/s1
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0.0130n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430062
PNG
(CHEMBL2336411)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2[nH]nnc12
Show InChI InChI=1S/C34H45N9O3/c1-23-19-24(20-29-31(23)38-39-37-29)21-30(32(44)41-15-9-26(10-16-41)40-13-5-2-6-14-40)36-33(45)42-17-11-27(12-18-42)43-22-25-7-3-4-8-28(25)35-34(43)46/h3-4,7-8,19-20,26-27,30H,2,5-6,9-18,21-22H2,1H3,(H,35,46)(H,36,45)(H,37,38,39)/t30-/m1/s1
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0.0150n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430066
PNG
(CHEMBL2336416)
Show SMILES Brc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2oc(=O)[nH]c12
Show InChI InChI=1S/C34H42BrN7O5/c35-26-18-22(20-29-30(26)38-34(46)47-29)19-28(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-23-6-2-3-7-27(23)36-33(42)45/h2-3,6-7,18,20,24-25,28H,1,4-5,8-17,19,21H2,(H,36,45)(H,37,44)(H,38,46)/t28-/m1/s1
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0.0230n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377637
PNG
(CHEMBL257398)
Show SMILES Cc1ccc(NC(=O)c2ccc(cc2)-n2ccccc2=O)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C25H19ClN4O3/c1-16-5-11-21(20(14-16)25(33)29-22-12-8-18(26)15-27-22)28-24(32)17-6-9-19(10-7-17)30-13-3-2-4-23(30)31/h2-15H,1H3,(H,28,32)(H,27,29,33)
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0.0280n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430058
PNG
(CHEMBL2336418)
Show SMILES Cc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)c(Cl)c2cn[nH]c12
Show InChI InChI=1S/C35H45ClN8O3/c1-23-19-25(31(36)28-21-37-40-32(23)28)20-30(33(45)42-15-9-26(10-16-42)41-13-5-2-6-14-41)39-34(46)43-17-11-27(12-18-43)44-22-24-7-3-4-8-29(24)38-35(44)47/h3-4,7-8,19,21,26-27,30H,2,5-6,9-18,20,22H2,1H3,(H,37,40)(H,38,47)(H,39,46)/t30-/m1/s1
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0.0320n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430057
PNG
(CHEMBL2336417)
Show SMILES Clc1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2oc(=O)[nH]c12
Show InChI InChI=1S/C34H42ClN7O5/c35-26-18-22(20-29-30(26)38-34(46)47-29)19-28(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-23-6-2-3-7-27(23)36-33(42)45/h2-3,6-7,18,20,24-25,28H,1,4-5,8-17,19,21H2,(H,36,45)(H,37,44)(H,38,46)/t28-/m1/s1
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0.0390n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50245852
PNG
(CHEMBL458333 | N3-(2,6-dimethylphenyl)-1-(3-methox...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
Show InChI InChI=1S/C31H41N7O2/c1-22-9-8-10-23(2)27(22)34-28-26-21-32-30(35-29(26)38(36-28)18-15-31(3,4)39-5)33-24-11-13-25(14-12-24)40-20-19-37-16-6-7-17-37/h8-14,21H,6-7,15-20H2,1-5H3,(H,34,36)(H,32,33,35)
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0.0400n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of LCK (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377629
PNG
(CHEMBL260086)
Show SMILES Oc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1)N1CCCCC1=O
Show InChI InChI=1S/C24H20Cl2N4O4/c25-15-6-9-20(27-13-15)28-24(34)18-11-16(26)12-19(31)22(18)29-23(33)14-4-7-17(8-5-14)30-10-2-1-3-21(30)32/h4-9,11-13,31H,1-3,10H2,(H,29,33)(H,27,28,34)
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0.0470n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430059
PNG
(CHEMBL2336419)
Show SMILES CCc1cc(CC(NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2c(C)n[nH]c12
Show InChI InChI=1S/C37H50N8O3/c1-3-27-21-26(22-31-25(2)40-41-34(27)31)23-33(35(46)43-17-11-29(12-18-43)42-15-7-4-8-16-42)39-36(47)44-19-13-30(14-20-44)45-24-28-9-5-6-10-32(28)38-37(45)48/h5-6,9-10,21-22,29-30,33H,3-4,7-8,11-20,23-24H2,1-2H3,(H,38,48)(H,39,47)(H,40,41)
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0.0480n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430065
PNG
(CHEMBL2336415)
Show SMILES Ic1cc(C[C@@H](NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2oc(=O)[nH]c12
Show InChI InChI=1S/C34H42IN7O5/c35-26-18-22(20-29-30(26)38-34(46)47-29)19-28(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-23-6-2-3-7-27(23)36-33(42)45/h2-3,6-7,18,20,24-25,28H,1,4-5,8-17,19,21H2,(H,36,45)(H,37,44)(H,38,46)/t28-/m1/s1
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0.0550n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50328717
PNG
(5-Chloro-N-(5-chloro-pyridin-2-yl)-3-methoxy-2-[4-...)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1)N1CCCCC1=O
Show InChI InChI=1S/C25H22Cl2N4O4/c1-35-20-13-17(27)12-19(25(34)29-21-10-7-16(26)14-28-21)23(20)30-24(33)15-5-8-18(9-6-15)31-11-3-2-4-22(31)32/h5-10,12-14H,2-4,11H2,1H3,(H,30,33)(H,28,29,34)
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0.0570n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377638
PNG
(CHEMBL257400)
Show SMILES Clc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(cc2)-n2ccccc2=O)nc1
Show InChI InChI=1S/C24H16Cl2N4O3/c25-16-6-10-20(19(13-16)24(33)29-21-11-7-17(26)14-27-21)28-23(32)15-4-8-18(9-5-15)30-12-2-1-3-22(30)31/h1-14H,(H,28,32)(H,27,29,33)
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0.0600n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377628
PNG
(CHEMBL261536)
Show SMILES CN(C)CCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1)N1CCCCC1=O
Show InChI InChI=1S/C28H29Cl2N5O4/c1-34(2)13-14-39-23-16-20(30)15-22(28(38)32-24-11-8-19(29)17-31-24)26(23)33-27(37)18-6-9-21(10-7-18)35-12-4-3-5-25(35)36/h6-11,15-17H,3-5,12-14H2,1-2H3,(H,33,37)(H,31,32,38)
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0.0650n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM19023
PNG
(1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-y...)
Show SMILES COc1ccc(cc1)-n1nc(C(N)=O)c2CCN(C(=O)c12)c1ccc(cc1)N1CCCCC1=O
Show InChI InChI=1S/C25H25N5O4/c1-34-19-11-9-18(10-12-19)30-23-20(22(27-30)24(26)32)13-15-29(25(23)33)17-7-5-16(6-8-17)28-14-3-2-4-21(28)31/h5-12H,2-4,13-15H2,1H3,(H2,26,32)
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0.0800n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50377640
PNG
(CHEMBL258196)
Show SMILES CS(=O)(=O)Nc1ccc(NC(=O)c2ccc(cc2)-n2ccccc2=O)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C25H20ClN5O5S/c1-37(35,36)30-18-8-11-21(20(14-18)25(34)29-22-12-7-17(26)15-27-22)28-24(33)16-5-9-19(10-6-16)31-13-3-2-4-23(31)32/h2-15,30H,1H3,(H,28,33)(H,27,29,34)
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0.120n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377636
PNG
(CHEMBL257399)
Show SMILES COc1cccc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(cc1)-n1ccccc1=O
Show InChI InChI=1S/C25H19ClN4O4/c1-34-20-6-4-5-19(25(33)28-21-13-10-17(26)15-27-21)23(20)29-24(32)16-8-11-18(12-9-16)30-14-3-2-7-22(30)31/h2-15H,1H3,(H,29,32)(H,27,28,33)
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430063
PNG
(CHEMBL2336412)
Show SMILES Brc1cc2[nH]c(=O)oc2cc1C[C@@H](NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C34H42BrN7O5/c35-26-20-28-30(47-34(46)38-28)19-23(26)18-29(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-22-6-2-3-7-27(22)36-33(42)45/h2-3,6-7,19-20,24-25,29H,1,4-5,8-18,21H2,(H,36,45)(H,37,44)(H,38,46)/t29-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377656
PNG
(CHEMBL259534)
Show SMILES Clc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)-n2ccccc2=O)nc1
Show InChI InChI=1S/C24H17ClN4O3/c25-17-10-13-21(26-15-17)28-24(32)19-5-1-2-6-20(19)27-23(31)16-8-11-18(12-9-16)29-14-4-3-7-22(29)30/h1-15H,(H,27,31)(H,26,28,32)
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377631
PNG
(CHEMBL256152)
Show SMILES Clc1ccc(NC(=O)c2cc(Br)ccc2NC(=O)c2ccc(cc2)N2CCCCC2=O)nc1
Show InChI InChI=1S/C24H20BrClN4O3/c25-16-6-10-20(19(13-16)24(33)29-21-11-7-17(26)14-27-21)28-23(32)15-4-8-18(9-5-15)30-12-2-1-3-22(30)31/h4-11,13-14H,1-3,12H2,(H,28,32)(H,27,29,33)
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0.140n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377630
PNG
(CHEMBL404448)
Show SMILES Cc1ccc(NC(=O)c2ccc(cc2)N2CCCCC2=O)c(c1)C(=O)Nc1ccc(Cl)cn1
Show InChI InChI=1S/C25H23ClN4O3/c1-16-5-11-21(20(14-16)25(33)29-22-12-8-18(26)15-27-22)28-24(32)17-6-9-19(10-7-17)30-13-3-2-4-23(30)31/h5-12,14-15H,2-4,13H2,1H3,(H,28,32)(H,27,29,33)
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0.190n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421256
PNG
(CHEMBL2087874)
Show SMILES CN(C)CCOc1ccc(cc1)-c1oc2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C26H28N4O2S2/c1-30(2)12-13-31-20-10-8-19(9-11-20)24-22(18-6-4-3-5-7-18)23-25(28-17-29-26(23)32-24)27-16-21-33-14-15-34-21/h3-11,17,21H,12-16H2,1-2H3,(H,27,28,29)
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0.200n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377643
PNG
(CHEMBL257966)
Show SMILES Clc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)-n2ccccc2=O)cc1
Show InChI InChI=1S/C25H18ClN3O3/c26-18-10-12-19(13-11-18)27-25(32)21-5-1-2-6-22(21)28-24(31)17-8-14-20(15-9-17)29-16-4-3-7-23(29)30/h1-16H,(H,27,32)(H,28,31)
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0.210n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430067
PNG
(CHEMBL2336420)
Show SMILES CC(C)c1cc(CC(NC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N2CCC(CC2)N2CCCCC2)cc2cn[nH]c12
Show InChI InChI=1S/C37H50N8O3/c1-25(2)31-21-26(20-28-23-38-41-34(28)31)22-33(35(46)43-16-10-29(11-17-43)42-14-6-3-7-15-42)40-36(47)44-18-12-30(13-19-44)45-24-27-8-4-5-9-32(27)39-37(45)48/h4-5,8-9,20-21,23,25,29-30,33H,3,6-7,10-19,22,24H2,1-2H3,(H,38,41)(H,39,48)(H,40,47)
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0.220n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50273291
PNG
((R)-N-(1-(1,4'-bipiperidin-1'-yl)-3-(1H-indazol-5-...)
Show SMILES O=C(N[C@H](Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(CC1)N1CCCCC1)N1CCC(CC1)N1Cc2ccccc2NC1=O
Show InChI InChI=1S/C34H44N8O3/c43-32(40-16-10-27(11-17-40)39-14-4-1-5-15-39)31(21-24-8-9-30-26(20-24)22-35-38-30)37-33(44)41-18-12-28(13-19-41)42-23-25-6-2-3-7-29(25)36-34(42)45/h2-3,6-9,20,22,27-28,31H,1,4-5,10-19,21,23H2,(H,35,38)(H,36,45)(H,37,44)/t31-/m1/s1
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0.230n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50377627
PNG
(CHEMBL260369)
Show SMILES COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1ccc(nc1)-n1ccccc1=O
Show InChI InChI=1S/C24H17Cl2N5O4/c1-35-18-11-16(26)10-17(24(34)29-19-7-6-15(25)13-27-19)22(18)30-23(33)14-5-8-20(28-12-14)31-9-3-2-4-21(31)32/h2-13H,1H3,(H,30,33)(H,27,29,34)
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0.240n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Tyrosine-protein kinase BTK


(Homo sapiens (Human))
BDBM50245852
PNG
(CHEMBL458333 | N3-(2,6-dimethylphenyl)-1-(3-methox...)
Show SMILES COC(C)(C)CCn1nc(Nc2c(C)cccc2C)c2cnc(Nc3ccc(OCCN4CCCC4)cc3)nc12
Show InChI InChI=1S/C31H41N7O2/c1-22-9-8-10-23(2)27(22)34-28-26-21-32-30(35-29(26)38(36-28)18-15-31(3,4)39-5)33-24-11-13-25(14-12-24)40-20-19-37-16-6-7-17-37/h8-14,21H,6-7,15-20H2,1-5H3,(H,34,36)(H,32,33,35)
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0.25n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of BTK (unknown origin)


Bioorg Med Chem Lett 18: 6352-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.10.092
BindingDB Entry DOI: 10.7270/Q2B56JKZ
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50430064
PNG
(CHEMBL2336413)
Show SMILES Clc1cc2[nH]c(=O)oc2cc1C[C@@H](NC(=O)N1CCC(CC1)N1Cc2ccccc2NC1=O)C(=O)N1CCC(CC1)N1CCCCC1
Show InChI InChI=1S/C34H42ClN7O5/c35-26-20-28-30(47-34(46)38-28)19-23(26)18-29(31(43)40-14-8-24(9-15-40)39-12-4-1-5-13-39)37-32(44)41-16-10-25(11-17-41)42-21-22-6-2-3-7-27(22)36-33(42)45/h2-3,6-7,19-20,24-25,29H,1,4-5,8-18,21H2,(H,36,45)(H,37,44)(H,38,46)/t29-/m1/s1
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0.280n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research& Development

Curated by ChEMBL


Assay Description
Binding affinity to CGRP receptor (unknown origin)


Bioorg Med Chem Lett 23: 1870-3 (2013)


Article DOI: 10.1016/j.bmcl.2013.01.011
BindingDB Entry DOI: 10.7270/Q2WD41XV
More data for this
Ligand-Target Pair
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421257
PNG
(CHEMBL2087875)
Show SMILES C(CN1CCCC1)Oc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C28H31N5OS2/c1-2-6-20(7-3-1)24-25-27(29-18-23-35-16-17-36-23)30-19-31-28(25)32-26(24)21-8-10-22(11-9-21)34-15-14-33-12-4-5-13-33/h1-3,6-11,19,23H,4-5,12-18H2,(H2,29,30,31,32)
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
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
Tyrosine kinase non-receptor protein 2


(Homo sapiens (Human))
BDBM50421255
PNG
(CHEMBL2087873)
Show SMILES CN(C)CCOc1ccc(cc1)-c1[nH]c2ncnc(NCC3SCCS3)c2c1-c1ccccc1
Show InChI InChI=1S/C26H29N5OS2/c1-31(2)12-13-32-20-10-8-19(9-11-20)24-22(18-6-4-3-5-7-18)23-25(28-17-29-26(23)30-24)27-16-21-33-14-15-34-21/h3-11,17,21H,12-16H2,1-2H3,(H2,27,28,29,30)
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0.300n/an/an/an/an/an/an/an/a



Amgen Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His6-tagged ACK1 expressed in baculovirus infected Hi5 cells assessed as inhibition of autophosphorylation after 2 hrs by EL...


Bioorg Med Chem Lett 22: 6212-7 (2012)


Article DOI: 10.1016/j.bmcl.2012.08.020
BindingDB Entry DOI: 10.7270/Q2VH5Q4X
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Coagulation factor X


(Homo sapiens (Human))
BDBM50377632
PNG
(CHEMBL404449)
Show SMILES Clc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(cc2)N2CCCCC2=O)nc1
Show InChI InChI=1S/C24H20Cl2N4O3/c25-16-6-10-20(19(13-16)24(33)29-21-11-7-17(26)14-27-21)28-23(32)15-4-8-18(9-5-15)30-12-2-1-3-22(30)31/h4-11,13-14H,1-3,12H2,(H,28,32)(H,27,29,33)
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0.330n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50377633
PNG
(CHEMBL403075)
Show SMILES Clc1ccc(NC(=O)c2cc(ccc2NC(=O)c2ccc(cc2)N2CCCCC2=O)C#N)nc1
Show InChI InChI=1S/C25H20ClN5O3/c26-18-7-11-22(28-15-18)30-25(34)20-13-16(14-27)4-10-21(20)29-24(33)17-5-8-19(9-6-17)31-12-2-1-3-23(31)32/h4-11,13,15H,1-3,12H2,(H,29,33)(H,28,30,34)
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0.450n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
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
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50377646
PNG
(CHEMBL259535)
Show SMILES Cc1ccc(NC(=O)c2ccccc2NC(=O)c2ccc(cc2)-n2ccccc2=O)nc1
Show InChI InChI=1S/C25H20N4O3/c1-17-9-14-22(26-16-17)28-25(32)20-6-2-3-7-21(20)27-24(31)18-10-12-19(13-11-18)29-15-5-4-8-23(29)30/h2-16H,1H3,(H,27,31)(H,26,28,32)
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0.580n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
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
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
Coagulation factor X


(Homo sapiens (Human))
BDBM50377641
PNG
(CHEMBL402836)
Show SMILES Clc1ccc(NCc2ccccc2NC(=O)c2ccc(cc2)-n2ccccc2=O)nc1
Show InChI InChI=1S/C24H19ClN4O2/c25-19-10-13-22(27-16-19)26-15-18-5-1-2-6-21(18)28-24(31)17-8-11-20(12-9-17)29-14-4-3-7-23(29)30/h1-14,16H,15H2,(H,26,27)(H,28,31)
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0.620n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human factor 10a


Bioorg Med Chem Lett 18: 2845-9 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.092
BindingDB Entry DOI: 10.7270/Q2611169
More data for this
Ligand-Target Pair
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50371294
PNG
(CHEMBL257208)
Show SMILES CNCc1cc(ccc1Oc1cccc(c1)C#N)C(=O)N1CCCN(CC1)C1CC1
Show InChI InChI=1S/C24H28N4O2/c1-26-17-20-15-19(6-9-23(20)30-22-5-2-4-18(14-22)16-25)24(29)28-11-3-10-27(12-13-28)21-7-8-21/h2,4-6,9,14-15,21,26H,3,7-8,10-13,17H2,1H3
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0.700n/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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50217589
PNG
((6S,10bR)-6-(4-methoxyphenyl)-9-(3-(piperidin-1-yl...)
Show SMILES COc1ccc(cc1)[C@@H]1CN2CCC[C@@H]2c2cc(OCCCN3CCCCC3)ccc12
Show InChI InChI=1S/C27H36N2O2/c1-30-22-10-8-21(9-11-22)26-20-29-17-5-7-27(29)25-19-23(12-13-24(25)26)31-18-6-16-28-14-3-2-4-15-28/h8-13,19,26-27H,2-7,14-18,20H2,1H3/t26-,27+/m0/s1
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0.700n/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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM22904
PNG
((2R)-1-(1H-imidazol-5-yl)propan-2-amine | (R)-alph...)
Show SMILES C[C@@H](N)Cc1cnc[nH]1
Show InChI InChI=1S/C6H11N3/c1-5(7)2-6-3-8-4-9-6/h3-5H,2,7H2,1H3,(H,8,9)/t5-/m1/s1
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0.700n/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
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50217576
PNG
(CHEMBL236046 | N-methyl(2-(4-(methylthio)phenoxy)-...)
Show SMILES CNCc1cc(ccc1Oc1ccc(SC)cc1)C#CCCN1CCOCC1
Show InChI InChI=1S/C23H28N2O2S/c1-24-18-20-17-19(5-3-4-12-25-13-15-26-16-14-25)6-11-23(20)27-21-7-9-22(28-2)10-8-21/h6-11,17,24H,4,12-16,18H2,1-2H3
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0.800n/an/an/an/an/an/an/an/a



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

Curated by ChEMBL


Assay Description
Inhibition of human SERT


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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50371289
PNG
(CHEMBL258349)
Show SMILES CNCc1cc(ccc1Oc1ccc(F)cc1)C(=O)N1CCCN(CC1)C1CC1
Show InChI InChI=1S/C23H28FN3O2/c1-25-16-18-15-17(3-10-22(18)29-21-8-4-19(24)5-9-21)23(28)27-12-2-11-26(13-14-27)20-6-7-20/h3-5,8-10,15,20,25H,2,6-7,11-14,16H2,1H3
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0.800n/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
Histamine receptor (H3)


(Homo sapiens (Human))
BDBM50371290
PNG
(CHEMBL401683)
Show SMILES CNCc1cc(ccc1Oc1ccccc1)C(=O)N1CCCN(CC1)C1CC1
Show InChI InChI=1S/C23H29N3O2/c1-24-17-19-16-18(8-11-22(19)28-21-6-3-2-4-7-21)23(27)26-13-5-12-25(14-15-26)20-9-10-20/h2-4,6-8,11,16,20,24H,5,9-10,12-15,17H2,1H3
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0.800n/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
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