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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 = 'BDBM50342614'   
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))
BDBM50342614
PNG
(CHEMBL1770559 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)c3nc(CC(F)(F)F)cn3C2)c1F |r|
Show InChI InChI=1S/C28H28F5N7O2/c29-20-4-1-3-19(23(20)30)16-6-7-21(25-35-17(13-28(31,32)33)15-39(25)14-16)36-26(41)38-11-8-18(9-12-38)40-22-5-2-10-34-24(22)37-27(40)42/h1-5,10,15-16,18,21H,6-9,11-14H2,(H,36,41)(H,34,37,42)/t16-,21-/m1/s1
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Article
PubMed
3.90n/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))
BDBM50342614
PNG
(CHEMBL1770559 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)c3nc(CC(F)(F)F)cn3C2)c1F |r|
Show InChI InChI=1S/C28H28F5N7O2/c29-20-4-1-3-19(23(20)30)16-6-7-21(25-35-17(13-28(31,32)33)15-39(25)14-16)36-26(41)38-11-8-18(9-12-38)40-22-5-2-10-34-24(22)37-27(40)42/h1-5,10,15-16,18,21H,6-9,11-14H2,(H,36,41)(H,34,37,42)/t16-,21-/m1/s1
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n/an/a 7.20n/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))
BDBM50342614
PNG
(CHEMBL1770559 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)c3nc(CC(F)(F)F)cn3C2)c1F |r|
Show InChI InChI=1S/C28H28F5N7O2/c29-20-4-1-3-19(23(20)30)16-6-7-21(25-35-17(13-28(31,32)33)15-39(25)14-16)36-26(41)38-11-8-18(9-12-38)40-22-5-2-10-34-24(22)37-27(40)42/h1-5,10,15-16,18,21H,6-9,11-14H2,(H,36,41)(H,34,37,42)/t16-,21-/m1/s1
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Article
PubMed
n/an/a 33n/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