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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 = 'BDBM50342631'   
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))
BDBM50342631
PNG
(CHEMBL1770721 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)C(=O)Nc3ncccc43)c3nnc(CC(F)(F)F)n3C2)c1F
Show InChI InChI=1S/C27H26F5N7O2/c28-18-5-1-3-16(21(18)29)15-6-7-19(23-37-36-20(39(23)14-15)13-27(30,31)32)34-25(41)38-11-8-26(9-12-38)17-4-2-10-33-22(17)35-24(26)40/h1-5,10,15,19H,6-9,11-14H2,(H,34,41)(H,33,35,40)/t15-,19-/m1/s1
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Article
PubMed
0.480n/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))
BDBM50342631
PNG
(CHEMBL1770721 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)C(=O)Nc3ncccc43)c3nnc(CC(F)(F)F)n3C2)c1F
Show InChI InChI=1S/C27H26F5N7O2/c28-18-5-1-3-16(21(18)29)15-6-7-19(23-37-36-20(39(23)14-15)13-27(30,31)32)34-25(41)38-11-8-26(9-12-38)17-4-2-10-33-22(17)35-24(26)40/h1-5,10,15,19H,6-9,11-14H2,(H,34,41)(H,33,35,40)/t15-,19-/m1/s1
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Article
PubMed
n/an/a 2.30n/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))
BDBM50342631
PNG
(CHEMBL1770721 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)C(=O)Nc3ncccc43)c3nnc(CC(F)(F)F)n3C2)c1F
Show InChI InChI=1S/C27H26F5N7O2/c28-18-5-1-3-16(21(18)29)15-6-7-19(23-37-36-20(39(23)14-15)13-27(30,31)32)34-25(41)38-11-8-26(9-12-38)17-4-2-10-33-22(17)35-24(26)40/h1-5,10,15,19H,6-9,11-14H2,(H,34,41)(H,33,35,40)/t15-,19-/m1/s1
PDB
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 2.70n/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