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BDBM50224411 CHEMBL237664::N-[(3R,6S)-6-(2,3-difluorophenyl)-1-methyl-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

SMILES: CN1C[C@@H](CC[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C1=O)c1cccc(F)c1F

InChI Key: InChIKey=QYZZXEJCRLEDGT-DNVCBOLYSA-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 = 50224411   
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))
BDBM50224411
PNG
(CHEMBL237664 | N-[(3R,6S)-6-(2,3-difluorophenyl)-1...)
Show SMILES CN1C[C@@H](CC[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C1=O)c1cccc(F)c1F
Show InChI InChI=1S/C25H28F2N6O3/c1-31-14-15(17-4-2-5-18(26)21(17)27)7-8-19(23(31)34)29-24(35)32-12-9-16(10-13-32)33-20-6-3-11-28-22(20)30-25(33)36/h2-6,11,15-16,19H,7-10,12-14H2,1H3,(H,29,35)(H,28,30,36)/t15-,19-/m1/s1
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2.70n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [125I]CGPR from human CL receptor expressed in HEK293 cells


J Med Chem 50: 5564-7 (2007)


Article DOI: 10.1021/jm070668p
BindingDB Entry DOI: 10.7270/Q28C9W02
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50224411
PNG
(CHEMBL237664 | N-[(3R,6S)-6-(2,3-difluorophenyl)-1...)
Show SMILES CN1C[C@@H](CC[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C1=O)c1cccc(F)c1F
Show InChI InChI=1S/C25H28F2N6O3/c1-31-14-15(17-4-2-5-18(26)21(17)27)7-8-19(23(31)34)29-24(35)32-12-9-16(10-13-32)33-20-6-3-11-28-22(20)30-25(33)36/h2-6,11,15-16,19H,7-10,12-14H2,1H3,(H,29,35)(H,28,30,36)/t15-,19-/m1/s1
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PC cid
PC sid
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production


J Med Chem 50: 5564-7 (2007)


Article DOI: 10.1021/jm070668p
BindingDB Entry DOI: 10.7270/Q28C9W02
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50224411
PNG
(CHEMBL237664 | N-[(3R,6S)-6-(2,3-difluorophenyl)-1...)
Show SMILES CN1C[C@@H](CC[C@@H](NC(=O)N2CCC(CC2)n2c3cccnc3[nH]c2=O)C1=O)c1cccc(F)c1F
Show InChI InChI=1S/C25H28F2N6O3/c1-31-14-15(17-4-2-5-18(26)21(17)27)7-8-19(23(31)34)29-24(35)32-12-9-16(10-13-32)33-20-6-3-11-28-22(20)30-25(33)36/h2-6,11,15-16,19H,7-10,12-14H2,1H3,(H,29,35)(H,28,30,36)/t15-,19-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 22n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human CL receptor expressed in E10 cells assessed as CGRP-stimulated cAMP production in presence of 50% human serum


J Med Chem 50: 5564-7 (2007)


Article DOI: 10.1021/jm070668p
BindingDB Entry DOI: 10.7270/Q28C9W02
More data for this
Ligand-Target Pair