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BDBM50342637 CHEMBL1770727::N-((6S,9R)-6-(2,3-difluorophenyl)-3-(2-(2,2,2-trifluoroethoxy)propan-2-yl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl)-2'-oxo-1',2'-dihydrospiro[piperidine-4,4'-pyrido[2,3-d][1,3]oxazine]-1-carboxamide

SMILES: CC(C)(OCC(F)(F)F)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21

InChI Key: InChIKey=ULZAYOJPAFGWFB-XMSQKQJNSA-N

Data: 1 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
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Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50342637   
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))
BDBM50342637
PNG
(CHEMBL1770727 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CC(C)(OCC(F)(F)F)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21
Show InChI InChI=1S/C31H33F5N6O4/c1-29(2,45-17-31(34,35)36)23-15-38-26-22(9-8-18(16-42(23)26)19-5-3-7-21(32)24(19)33)39-27(43)41-13-10-30(11-14-41)20-6-4-12-37-25(20)40-28(44)46-30/h3-7,12,15,18,22H,8-11,13-14,16-17H2,1-2H3,(H,39,43)(H,37,40,44)/t18-,22-/m1/s1
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Article
PubMed
0.160n/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))
BDBM50342637
PNG
(CHEMBL1770727 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CC(C)(OCC(F)(F)F)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21
Show InChI InChI=1S/C31H33F5N6O4/c1-29(2,45-17-31(34,35)36)23-15-38-26-22(9-8-18(16-42(23)26)19-5-3-7-21(32)24(19)33)39-27(43)41-13-10-30(11-14-41)20-6-4-12-37-25(20)40-28(44)46-30/h3-7,12,15,18,22H,8-11,13-14,16-17H2,1-2H3,(H,39,43)(H,37,40,44)/t18-,22-/m1/s1
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Article
PubMed
n/an/a 13n/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))
BDBM50342637
PNG
(CHEMBL1770727 | N-((6S,9R)-6-(2,3-difluorophenyl)-...)
Show SMILES CC(C)(OCC(F)(F)F)c1cnc2[C@@H](CC[C@H](Cn12)c1cccc(F)c1F)NC(=O)N1CCC2(CC1)OC(=O)Nc1ncccc21
Show InChI InChI=1S/C31H33F5N6O4/c1-29(2,45-17-31(34,35)36)23-15-38-26-22(9-8-18(16-42(23)26)19-5-3-7-21(32)24(19)33)39-27(43)41-13-10-30(11-14-41)20-6-4-12-37-25(20)40-28(44)46-30/h3-7,12,15,18,22H,8-11,13-14,16-17H2,1-2H3,(H,39,43)(H,37,40,44)/t18-,22-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 0.650n/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