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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 = 'BDBM50342627'   
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))
BDBM50342627
PNG
(CHEMBL1770717 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)C(=O)Nc3ncccc43)c3ncc(n3C2)C2(CC2)C(F)(F)F)c1F
Show InChI InChI=1S/C30H29F5N6O2/c31-20-5-1-3-18(23(20)32)17-6-7-21(25-37-15-22(41(25)16-17)29(8-9-29)30(33,34)35)38-27(43)40-13-10-28(11-14-40)19-4-2-12-36-24(19)39-26(28)42/h1-5,12,15,17,21H,6-11,13-14,16H2,(H,38,43)(H,36,39,42)/t17-,21-/m1/s1
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Article
PubMed
0.630n/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))
BDBM50342627
PNG
(CHEMBL1770717 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)C(=O)Nc3ncccc43)c3ncc(n3C2)C2(CC2)C(F)(F)F)c1F
Show InChI InChI=1S/C30H29F5N6O2/c31-20-5-1-3-18(23(20)32)17-6-7-21(25-37-15-22(41(25)16-17)29(8-9-29)30(33,34)35)38-27(43)40-13-10-28(11-14-40)19-4-2-12-36-24(19)39-26(28)42/h1-5,12,15,17,21H,6-11,13-14,16H2,(H,38,43)(H,36,39,42)/t17-,21-/m1/s1
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Article
PubMed
n/an/a 1.40n/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))
BDBM50342627
PNG
(CHEMBL1770717 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)C(=O)Nc3ncccc43)c3ncc(n3C2)C2(CC2)C(F)(F)F)c1F
Show InChI InChI=1S/C30H29F5N6O2/c31-20-5-1-3-18(23(20)32)17-6-7-21(25-37-15-22(41(25)16-17)29(8-9-29)30(33,34)35)38-27(43)40-13-10-28(11-14-40)19-4-2-12-36-24(19)39-26(28)42/h1-5,12,15,17,21H,6-11,13-14,16H2,(H,38,43)(H,36,39,42)/t17-,21-/m1/s1
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
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CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 8.60n/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