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BDBM50342632 CHEMBL1770722::N-((6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide

SMILES: Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)OC(=O)Nc3ncccc43)c3nnc(CC(F)(F)F)n3C2)c1F

InChI Key: InChIKey=NFYFJJYDJMNIRR-DNVCBOLYSA-N

Data: 1 KI  2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50342632   
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))
BDBM50342632
PNG
(CHEMBL1770722 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)OC(=O)Nc3ncccc43)c3nnc(CC(F)(F)F)n3C2)c1F
Show InChI InChI=1S/C27H26F5N7O3/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)34-24(40)38-11-8-26(9-12-38)17-4-2-10-33-22(17)35-25(41)42-26/h1-5,10,15,19H,6-9,11-14H2,(H,34,40)(H,33,35,41)/t15-,19-/m1/s1
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Article
PubMed
0.190n/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))
BDBM50342632
PNG
(CHEMBL1770722 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)OC(=O)Nc3ncccc43)c3nnc(CC(F)(F)F)n3C2)c1F
Show InChI InChI=1S/C27H26F5N7O3/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)34-24(40)38-11-8-26(9-12-38)17-4-2-10-33-22(17)35-25(41)42-26/h1-5,10,15,19H,6-9,11-14H2,(H,34,40)(H,33,35,41)/t15-,19-/m1/s1
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Article
PubMed
n/an/a 1.30n/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 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))
BDBM50342632
PNG
(CHEMBL1770722 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES Fc1cccc([C@@H]2CC[C@@H](NC(=O)N3CCC4(CC3)OC(=O)Nc3ncccc43)c3nnc(CC(F)(F)F)n3C2)c1F
Show InChI InChI=1S/C27H26F5N7O3/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)34-24(40)38-11-8-26(9-12-38)17-4-2-10-33-22(17)35-25(41)42-26/h1-5,10,15,19H,6-9,11-14H2,(H,34,40)(H,33,35,41)/t15-,19-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.830n/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