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BDBM50342621 CHEMBL1770566::N-((6S,9R)-6-(2,3-difluorophenyl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

SMILES: Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)c3ncc(-c4ccccc4)n3C2)c1F

InChI Key: InChIKey=NJQBSNQWAUTQIA-PXDATVDWSA-N

Data: 1 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50342621   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/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))
BDBM50342621
PNG
(CHEMBL1770566 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)c3ncc(-c4ccccc4)n3C2)c1F |r|
Show InChI InChI=1S/C32H31F2N7O2/c33-24-9-4-8-23(28(24)34)21-11-12-25(30-36-18-27(40(30)19-21)20-6-2-1-3-7-20)37-31(42)39-16-13-22(14-17-39)41-26-10-5-15-35-29(26)38-32(41)43/h1-10,15,18,21-22,25H,11-14,16-17,19H2,(H,37,42)(H,35,38,43)/t21-,25-/m1/s1
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PubMed
1.10n/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))
BDBM50342621
PNG
(CHEMBL1770566 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)c3ncc(-c4ccccc4)n3C2)c1F |r|
Show InChI InChI=1S/C32H31F2N7O2/c33-24-9-4-8-23(28(24)34)21-11-12-25(30-36-18-27(40(30)19-21)20-6-2-1-3-7-20)37-31(42)39-16-13-22(14-17-39)41-26-10-5-15-35-29(26)38-32(41)43/h1-10,15,18,21-22,25H,11-14,16-17,19H2,(H,37,42)(H,35,38,43)/t21-,25-/m1/s1
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n/an/a 34n/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
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50342621
PNG
(CHEMBL1770566 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC(CC3)n3c4cccnc4[nH]c3=O)c3ncc(-c4ccccc4)n3C2)c1F |r|
Show InChI InChI=1S/C32H31F2N7O2/c33-24-9-4-8-23(28(24)34)21-11-12-25(30-36-18-27(40(30)19-21)20-6-2-1-3-7-20)37-31(42)39-16-13-22(14-17-39)41-26-10-5-15-35-29(26)38-32(41)43/h1-10,15,18,21-22,25H,11-14,16-17,19H2,(H,37,42)(H,35,38,43)/t21-,25-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
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PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 2.60n/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


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