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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Calcitonin gene-related peptide type 1 receptor' and Ligand = 'BDBM50342619'   
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))
BDBM50342619
PNG
(CHEMBL1770564 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CNCCc1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC(CC1)n1c2cccnc2[nH]c1=O |r|
Show InChI InChI=1S/C29H34F2N8O2/c1-32-13-9-20-16-34-27-23(8-7-18(17-38(20)27)21-4-2-5-22(30)25(21)31)35-28(40)37-14-10-19(11-15-37)39-24-6-3-12-33-26(24)36-29(39)41/h2-6,12,16,18-19,23,32H,7-11,13-15,17H2,1H3,(H,35,40)(H,33,36,41)/t18-,23-/m1/s1
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5.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]-CGRP from human recombinant CGRP receptor


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342619
PNG
(CHEMBL1770564 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CNCCc1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC(CC1)n1c2cccnc2[nH]c1=O |r|
Show InChI InChI=1S/C29H34F2N8O2/c1-32-13-9-20-16-34-27-23(8-7-18(17-38(20)27)21-4-2-5-22(30)25(21)31)35-28(40)37-14-10-19(11-15-37)39-24-6-3-12-33-26(24)36-29(39)41/h2-6,12,16,18-19,23,32H,7-11,13-15,17H2,1H3,(H,35,40)(H,33,36,41)/t18-,23-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342619
PNG
(CHEMBL1770564 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CNCCc1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC(CC1)n1c2cccnc2[nH]c1=O |r|
Show InChI InChI=1S/C29H34F2N8O2/c1-32-13-9-20-16-34-27-23(8-7-18(17-38(20)27)21-4-2-5-22(30)25(21)31)35-28(40)37-14-10-19(11-15-37)39-24-6-3-12-33-26(24)36-29(39)41/h2-6,12,16,18-19,23,32H,7-11,13-15,17H2,1H3,(H,35,40)(H,33,36,41)/t18-,23-/m1/s1
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PC cid
PC sid
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n/an/a 15n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production by cell based assay in presence of 50% human serum


Bioorg Med Chem Lett 21: 2683-6 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.054
BindingDB Entry DOI: 10.7270/Q2VM4CK8
More data for this
Ligand-Target Pair