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Compile Data Set for Download or QSAR

Found 108 hits with Last Name = 'belyakov' and Initial = 's'   
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
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50151511
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29?,30-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50151511
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29?,30-/m1/s1
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0.0500n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Sigma non-opioid intracellular receptor 1


(Homo sapiens (Human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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15n/an/an/an/an/an/an/an/a



Institute of Organic Synthesis

Curated by ChEMBL


Assay Description
Displacement of [3H]DTG from sigma 1 receptor (unknown origin)


Bioorg Med Chem 21: 2764-71 (2013)


Article DOI: 10.1016/j.bmc.2013.03.016
BindingDB Entry DOI: 10.7270/Q2N87C5Q
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50151506
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)[C@@H]2CCCC[C@H]2n2cncn2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-25-11-9-22(10-12-25)17-27(36-30(40)26-18-23-5-1-2-6-24(23)19-34-26)31(41)38-15-13-37(14-16-38)28-7-3-4-8-29(28)39-21-33-20-35-39/h1-2,5-6,9-12,20-21,26-29,34H,3-4,7-8,13-19H2,(H,36,40)/t26?,27-,28-,29-/m1/s1
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260n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50151506
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)[C@@H]2CCCC[C@H]2n2cncn2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-25-11-9-22(10-12-25)17-27(36-30(40)26-18-23-5-1-2-6-24(23)19-34-26)31(41)38-15-13-37(14-16-38)28-7-3-4-8-29(28)39-21-33-20-35-39/h1-2,5-6,9-12,20-21,26-29,34H,3-4,7-8,13-19H2,(H,36,40)/t26?,27-,28-,29-/m1/s1
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260n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50151507
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2CCCCC2Cn2cncn2)cc1
Show InChI InChI=1S/C32H40ClN7O2/c33-27-11-9-23(10-12-27)17-29(37-31(41)28-18-24-5-1-2-6-25(24)19-35-28)32(42)39-15-13-38(14-16-39)30-8-4-3-7-26(30)20-40-22-34-21-36-40/h1-2,5-6,9-12,21-22,26,28-30,35H,3-4,7-8,13-20H2,(H,37,41)/t26?,28?,29-,30?/m1/s1
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390n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50151505
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2(Cn3cncn3)CCCC2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-26-9-7-23(8-10-26)17-28(36-29(40)27-18-24-5-1-2-6-25(24)19-34-27)30(41)37-13-15-38(16-14-37)31(11-3-4-12-31)20-39-22-33-21-35-39/h1-2,5-10,21-22,27-28,34H,3-4,11-20H2,(H,36,40)/t27?,28-/m1/s1
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530n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50151511
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29?,30-/m1/s1
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760n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50151509
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)[C@H]2CCCC[C@@H]2n2cncn2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-25-11-9-22(10-12-25)17-27(36-30(40)26-18-23-5-1-2-6-24(23)19-34-26)31(41)38-15-13-37(14-16-38)28-7-3-4-8-29(28)39-21-33-20-35-39/h1-2,5-6,9-12,20-21,26-29,34H,3-4,7-8,13-19H2,(H,36,40)/t26?,27-,28+,29+/m1/s1
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860n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447846
PNG
(CHEMBL3114555)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCSC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1S/C19H28ClN3O3S/c1-19(2,3)16(24)18(26)23-6-7-27-11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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900n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50151510
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2(Cn3cncn3)CCCCC2)cc1
Show InChI InChI=1S/C32H40ClN7O2/c33-27-10-8-24(9-11-27)18-29(37-30(41)28-19-25-6-2-3-7-26(25)20-35-28)31(42)38-14-16-39(17-15-38)32(12-4-1-5-13-32)21-40-23-34-22-36-40/h2-3,6-11,22-23,28-29,35H,1,4-5,12-21H2,(H,37,41)/t28?,29-/m1/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50151504
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C29H37ClN4O2/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)34-16-14-33(15-17-34)25-8-2-1-3-9-25/h4-7,10-13,25-27,31H,1-3,8-9,14-20H2,(H,32,35)/t26?,27-/m1/s1
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1.40E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447851
PNG
(CHEMBL3114560)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1S/C19H28ClN3O3/c1-19(2,3)16(24)18(26)23-8-4-5-15(23)17(25)22-11-13-9-14(20)7-6-12(13)10-21/h6-7,9,15-16,24H,4-5,8,10-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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1.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50151505
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2(Cn3cncn3)CCCC2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-26-9-7-23(8-10-26)17-28(36-29(40)27-18-24-5-1-2-6-25(24)19-34-27)30(41)37-13-15-38(16-14-37)31(11-3-4-12-31)20-39-22-33-21-35-39/h1-2,5-10,21-22,27-28,34H,3-4,11-20H2,(H,36,40)/t27?,28-/m1/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447850
PNG
(CHEMBL3114559)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1S/C20H30ClN3O3/c1-20(2,3)17(25)19(27)24-9-5-4-6-16(24)18(26)23-12-14-10-15(21)8-7-13(14)11-22/h7-8,10,16-17,25H,4-6,9,11-12,22H2,1-3H3,(H,23,26)/t16-,17-/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50151506
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)[C@@H]2CCCC[C@H]2n2cncn2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-25-11-9-22(10-12-25)17-27(36-30(40)26-18-23-5-1-2-6-24(23)19-34-26)31(41)38-15-13-37(14-16-38)28-7-3-4-8-29(28)39-21-33-20-35-39/h1-2,5-6,9-12,20-21,26-29,34H,3-4,7-8,13-19H2,(H,36,40)/t26?,27-,28-,29-/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50151507
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2CCCCC2Cn2cncn2)cc1
Show InChI InChI=1S/C32H40ClN7O2/c33-27-11-9-23(10-12-27)17-29(37-31(41)28-18-24-5-1-2-6-25(24)19-35-28)32(42)39-15-13-38(14-16-39)30-8-4-3-7-26(30)20-40-22-34-21-36-40/h1-2,5-6,9-12,21-22,26,28-30,35H,3-4,7-8,13-20H2,(H,37,41)/t26?,28?,29-,30?/m1/s1
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2.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50151509
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)[C@H]2CCCC[C@@H]2n2cncn2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-25-11-9-22(10-12-25)17-27(36-30(40)26-18-23-5-1-2-6-24(23)19-34-26)31(41)38-15-13-37(14-16-38)28-7-3-4-8-29(28)39-21-33-20-35-39/h1-2,5-6,9-12,20-21,26-29,34H,3-4,7-8,13-19H2,(H,36,40)/t26?,27-,28+,29+/m1/s1
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2.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447845
PNG
(CHEMBL3114553)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1S/C19H28ClN3O5S/c1-19(2,3)16(24)18(26)23-6-7-29(27,28)11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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3.10E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50151510
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2(Cn3cncn3)CCCCC2)cc1
Show InChI InChI=1S/C32H40ClN7O2/c33-27-10-8-24(9-11-27)18-29(37-30(41)28-19-25-6-2-3-7-26(25)20-35-28)31(42)38-14-16-39(17-15-38)32(12-4-1-5-13-32)21-40-23-34-22-36-40/h2-3,6-11,22-23,28-29,35H,1,4-5,12-21H2,(H,37,41)/t28?,29-/m1/s1
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3.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447848
PNG
(CHEMBL3114557)
Show SMILES CN1CCN([C@@H](C1)C(=O)NCc1cc(Cl)ccc1CN)C(=O)[C@H](O)C(C)(C)C |r|
Show InChI InChI=1S/C20H31ClN4O3/c1-20(2,3)17(26)19(28)25-8-7-24(4)12-16(25)18(27)23-11-14-9-15(21)6-5-13(14)10-22/h5-6,9,16-17,26H,7-8,10-12,22H2,1-4H3,(H,23,27)/t16-,17-/m0/s1
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3.70E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447847
PNG
(CHEMBL3114556)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1S/C19H28ClN3O4/c1-19(2,3)16(24)18(26)23-6-7-27-11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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3.90E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Coagulation factor X


(Homo sapiens (Human))
BDBM50447849
PNG
(CHEMBL3114558)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCNC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1S/C19H29ClN4O3/c1-19(2,3)16(25)18(27)24-7-6-22-11-15(24)17(26)23-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,22,25H,6-7,9-11,21H2,1-3H3,(H,23,26)/t15-,16-/m0/s1
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4.40E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 10a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50151506
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)[C@@H]2CCCC[C@H]2n2cncn2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-25-11-9-22(10-12-25)17-27(36-30(40)26-18-23-5-1-2-6-24(23)19-34-26)31(41)38-15-13-37(14-16-38)28-7-3-4-8-29(28)39-21-33-20-35-39/h1-2,5-6,9-12,20-21,26-29,34H,3-4,7-8,13-19H2,(H,36,40)/t26?,27-,28-,29-/m1/s1
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4.40E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50151511
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29?,30-/m1/s1
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4.50E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50151511
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCC(Cn3cncn3)(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C33H41ClN6O2/c34-28-12-10-24(11-13-28)18-30(38-31(41)29-19-25-6-4-5-7-26(25)20-36-29)32(42)39-16-14-33(15-17-39,21-40-23-35-22-37-40)27-8-2-1-3-9-27/h4-7,10-13,22-23,27,29-30,36H,1-3,8-9,14-21H2,(H,38,41)/t29?,30-/m1/s1
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5.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50151507
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2CCCCC2Cn2cncn2)cc1
Show InChI InChI=1S/C32H40ClN7O2/c33-27-11-9-23(10-12-27)17-29(37-31(41)28-18-24-5-1-2-6-25(24)19-35-28)32(42)39-15-13-38(14-16-39)30-8-4-3-7-26(30)20-40-22-34-21-36-40/h1-2,5-6,9-12,21-22,26,28-30,35H,3-4,7-8,13-20H2,(H,37,41)/t26?,28?,29-,30?/m1/s1
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5.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50151510
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2(Cn3cncn3)CCCCC2)cc1
Show InChI InChI=1S/C32H40ClN7O2/c33-27-10-8-24(9-11-27)18-29(37-30(41)28-19-25-6-2-3-7-26(25)20-35-28)31(42)38-14-16-39(17-15-38)32(12-4-1-5-13-32)21-40-23-34-22-36-40/h2-3,6-11,22-23,28-29,35H,1,4-5,12-21H2,(H,37,41)/t28?,29-/m1/s1
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5.60E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50151509
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)[C@H]2CCCC[C@@H]2n2cncn2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-25-11-9-22(10-12-25)17-27(36-30(40)26-18-23-5-1-2-6-24(23)19-34-26)31(41)38-15-13-37(14-16-38)28-7-3-4-8-29(28)39-21-33-20-35-39/h1-2,5-6,9-12,20-21,26-29,34H,3-4,7-8,13-19H2,(H,36,40)/t26?,27-,28+,29+/m1/s1
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6.50E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50151504
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C29H37ClN4O2/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)34-16-14-33(15-17-34)25-8-2-1-3-9-25/h4-7,10-13,25-27,31H,1-3,8-9,14-20H2,(H,32,35)/t26?,27-/m1/s1
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6.80E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50151504
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C29H37ClN4O2/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)34-16-14-33(15-17-34)25-8-2-1-3-9-25/h4-7,10-13,25-27,31H,1-3,8-9,14-20H2,(H,32,35)/t26?,27-/m1/s1
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8.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50151505
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2(Cn3cncn3)CCCC2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-26-9-7-23(8-10-26)17-28(36-29(40)27-18-24-5-1-2-6-25(24)19-34-27)30(41)37-13-15-38(16-14-37)31(11-3-4-12-31)20-39-22-33-21-35-39/h1-2,5-10,21-22,27-28,34H,3-4,11-20H2,(H,36,40)/t27?,28-/m1/s1
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8.80E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50151506
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)[C@@H]2CCCC[C@H]2n2cncn2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-25-11-9-22(10-12-25)17-27(36-30(40)26-18-23-5-1-2-6-24(23)19-34-26)31(41)38-15-13-37(14-16-38)28-7-3-4-8-29(28)39-21-33-20-35-39/h1-2,5-6,9-12,20-21,26-29,34H,3-4,7-8,13-19H2,(H,36,40)/t26?,27-,28-,29-/m1/s1
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9.80E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50151504
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2CCCCC2)cc1
Show InChI InChI=1S/C29H37ClN4O2/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)34-16-14-33(15-17-34)25-8-2-1-3-9-25/h4-7,10-13,25-27,31H,1-3,8-9,14-20H2,(H,32,35)/t26?,27-/m1/s1
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1.10E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocyte-stimulating hormone receptor


(Homo sapiens (Human))
BDBM50151502
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C29H31ClN4O2/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)34-16-14-33(15-17-34)25-8-2-1-3-9-25/h1-13,26-27,31H,14-20H2,(H,32,35)/t26?,27-/m1/s1
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1.30E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 1 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50151510
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2(Cn3cncn3)CCCCC2)cc1
Show InChI InChI=1S/C32H40ClN7O2/c33-27-10-8-24(9-11-27)18-29(37-30(41)28-19-25-6-2-3-7-26(25)20-35-28)31(42)38-14-16-39(17-15-38)32(12-4-1-5-13-32)21-40-23-34-22-36-40/h2-3,6-11,22-23,28-29,35H,1,4-5,12-21H2,(H,37,41)/t28?,29-/m1/s1
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1.40E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447847
PNG
(CHEMBL3114556)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCOC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1S/C19H28ClN3O4/c1-19(2,3)16(24)18(26)23-6-7-27-11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50151502
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C29H31ClN4O2/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)34-16-14-33(15-17-34)25-8-2-1-3-9-25/h1-13,26-27,31H,14-20H2,(H,32,35)/t26?,27-/m1/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447851
PNG
(CHEMBL3114560)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1S/C19H28ClN3O3/c1-19(2,3)16(24)18(26)23-8-4-5-15(23)17(25)22-11-13-9-14(20)7-6-12(13)10-21/h6-7,9,15-16,24H,4-5,8,10-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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>1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447850
PNG
(CHEMBL3114559)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCCC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1S/C20H30ClN3O3/c1-20(2,3)17(25)19(27)24-9-5-4-6-16(24)18(26)23-12-14-10-15(21)8-7-13(14)11-22/h7-8,10,16-17,25H,4-6,9,11-12,22H2,1-3H3,(H,23,26)/t16-,17-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447849
PNG
(CHEMBL3114558)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCNC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1S/C19H29ClN4O3/c1-19(2,3)16(25)18(27)24-7-6-22-11-15(24)17(26)23-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,22,25H,6-7,9-11,21H2,1-3H3,(H,23,26)/t15-,16-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447848
PNG
(CHEMBL3114557)
Show SMILES CN1CCN([C@@H](C1)C(=O)NCc1cc(Cl)ccc1CN)C(=O)[C@H](O)C(C)(C)C |r|
Show InChI InChI=1S/C20H31ClN4O3/c1-20(2,3)17(26)19(28)25-8-7-24(4)12-16(25)18(27)23-11-14-9-15(21)6-5-13(14)10-22/h5-6,9,16-17,26H,7-8,10-12,22H2,1-4H3,(H,23,27)/t16-,17-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447846
PNG
(CHEMBL3114555)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCSC[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1S/C19H28ClN3O3S/c1-19(2,3)16(24)18(26)23-6-7-27-11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Factor XIIa


(Homo sapiens (Human))
BDBM50447845
PNG
(CHEMBL3114553)
Show SMILES CC(C)(C)[C@@H](O)C(=O)N1CCS(=O)(=O)C[C@H]1C(=O)NCc1cc(Cl)ccc1CN |r|
Show InChI InChI=1S/C19H28ClN3O5S/c1-19(2,3)16(24)18(26)23-6-7-29(27,28)11-15(23)17(25)22-10-13-8-14(20)5-4-12(13)9-21/h4-5,8,15-16,24H,6-7,9-11,21H2,1-3H3,(H,22,25)/t15-,16-/m0/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of factor 12a (unknown origin)


Bioorg Med Chem Lett 24: 1111-5 (2014)


Article DOI: 10.1016/j.bmcl.2014.01.002
BindingDB Entry DOI: 10.7270/Q2ZC84B8
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50151507
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2CCCCC2Cn2cncn2)cc1
Show InChI InChI=1S/C32H40ClN7O2/c33-27-11-9-23(10-12-27)17-29(37-31(41)28-18-24-5-1-2-6-25(24)19-35-28)32(42)39-15-13-38(14-16-39)30-8-4-3-7-26(30)20-40-22-34-21-36-40/h1-2,5-6,9-12,21-22,26,28-30,35H,3-4,7-8,13-20H2,(H,37,41)/t26?,28?,29-,30?/m1/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50151509
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)[C@H]2CCCC[C@@H]2n2cncn2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-25-11-9-22(10-12-25)17-27(36-30(40)26-18-23-5-1-2-6-24(23)19-34-26)31(41)38-15-13-37(14-16-38)28-7-3-4-8-29(28)39-21-33-20-35-39/h1-2,5-6,9-12,20-21,26-29,34H,3-4,7-8,13-19H2,(H,36,40)/t26?,27-,28+,29+/m1/s1
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1.70E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50151502
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C29H31ClN4O2/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)34-16-14-33(15-17-34)25-8-2-1-3-9-25/h1-13,26-27,31H,14-20H2,(H,32,35)/t26?,27-/m1/s1
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1.70E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 5 (MC5R)


(Homo sapiens (Human))
BDBM50151505
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)C2(Cn3cncn3)CCCC2)cc1
Show InChI InChI=1S/C31H38ClN7O2/c32-26-9-7-23(8-10-26)17-28(36-29(40)27-18-24-5-1-2-6-25(24)19-34-27)30(41)37-13-15-38(16-14-37)31(11-3-4-12-31)20-39-22-33-21-35-39/h1-2,5-10,21-22,27-28,34H,3-4,11-20H2,(H,36,40)/t27?,28-/m1/s1
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1.80E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 5 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 4


(Homo sapiens (Human))
BDBM50151502
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES Clc1ccc(C[C@@H](NC(=O)C2Cc3ccccc3CN2)C(=O)N2CCN(CC2)c2ccccc2)cc1
Show InChI InChI=1S/C29H31ClN4O2/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)34-16-14-33(15-17-34)25-8-2-1-3-9-25/h1-13,26-27,31H,14-20H2,(H,32,35)/t26?,27-/m1/s1
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3.00E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 4 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
Melanocortin receptor 3 (MC3R)


(Homo sapiens (Human))
BDBM50151503
PNG
(1,2,3,4-Tetrahydro-isoquinoline-3-carboxylic acid ...)
Show SMILES [O-][N+]1(CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)C1Cc2ccccc2CN1)c1ccccc1
Show InChI InChI=1S/C29H31ClN4O3/c30-24-12-10-21(11-13-24)18-27(32-28(35)26-19-22-6-4-5-7-23(22)20-31-26)29(36)33-14-16-34(37,17-15-33)25-8-2-1-3-9-25/h1-13,26-27,31H,14-20H2,(H,32,35)/t26?,27-/m1/s1
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3.50E+4n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Binding affinity towards Melanocortin 3 receptor using [125I]NDP-MSH


J Med Chem 47: 4613-26 (2004)


Article DOI: 10.1021/jm0311285
BindingDB Entry DOI: 10.7270/Q2BR8RNZ
More data for this
Ligand-Target Pair
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