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BDBM50342620 (6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-(4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamido)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxamide::CHEMBL1770565

SMILES: CN(C)C(=O)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC(CC1)n1c2cccnc2[nH]c1=O

InChI Key: InChIKey=KCZVCEFNXVMBEO-DYESRHJHSA-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 = 50342620   
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))
BDBM50342620
PNG
((6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-(4-(...)
Show SMILES CN(C)C(=O)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC(CC1)n1c2cccnc2[nH]c1=O |r|
Show InChI InChI=1S/C29H32F2N8O3/c1-36(2)27(40)23-15-33-26-21(9-8-17(16-38(23)26)19-5-3-6-20(30)24(19)31)34-28(41)37-13-10-18(11-14-37)39-22-7-4-12-32-25(22)35-29(39)42/h3-7,12,15,17-18,21H,8-11,13-14,16H2,1-2H3,(H,34,41)(H,32,35,42)/t17-,21-/m1/s1
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Article
PubMed
2.80n/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))
BDBM50342620
PNG
((6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-(4-(...)
Show SMILES CN(C)C(=O)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC(CC1)n1c2cccnc2[nH]c1=O |r|
Show InChI InChI=1S/C29H32F2N8O3/c1-36(2)27(40)23-15-33-26-21(9-8-17(16-38(23)26)19-5-3-6-20(30)24(19)31)34-28(41)37-13-10-18(11-14-37)39-22-7-4-12-32-25(22)35-29(39)42/h3-7,12,15,17-18,21H,8-11,13-14,16H2,1-2H3,(H,34,41)(H,32,35,42)/t17-,21-/m1/s1
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PubMed
n/an/a 7.40n/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 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))
BDBM50342620
PNG
((6S,9R)-6-(2,3-difluorophenyl)-N,N-dimethyl-9-(4-(...)
Show SMILES CN(C)C(=O)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC(CC1)n1c2cccnc2[nH]c1=O |r|
Show InChI InChI=1S/C29H32F2N8O3/c1-36(2)27(40)23-15-33-26-21(9-8-17(16-38(23)26)19-5-3-6-20(30)24(19)31)34-28(41)37-13-10-18(11-14-37)39-22-7-4-12-32-25(22)35-29(39)42/h3-7,12,15,17-18,21H,8-11,13-14,16H2,1-2H3,(H,34,41)(H,32,35,42)/t17-,21-/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 4.10n/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