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BDBM50447337 CHEMBL3114484

SMILES: CN1CCN(CC1)c1ccccc1[C@H]1S[C@@H](CC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C

InChI Key: InChIKey=ORQLPHMUPMGJPQ-BZKUTMRRSA-N

Data: 1 KI  1 IC50

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

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 50447337   
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))
BDBM50447337
PNG
(CHEMBL3114484)
Show SMILES CN1CCN(CC1)c1ccccc1[C@H]1S[C@@H](CC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C |r|
Show InChI InChI=1S/C35H48N6O3S/c1-35(2,3)15-18-40-32(43)30(45-33(40)27-10-6-8-12-29(27)38-21-19-37(4)20-22-38)23-31(42)39-16-13-26(14-17-39)41-24-25-9-5-7-11-28(25)36-34(41)44/h5-12,26,30,33H,13-24H2,1-4H3,(H,36,44)/t30-,33+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
2n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured afte...


Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50447337
PNG
(CHEMBL3114484)
Show SMILES CN1CCN(CC1)c1ccccc1[C@H]1S[C@@H](CC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C |r|
Show InChI InChI=1S/C35H48N6O3S/c1-35(2,3)15-18-40-32(43)30(45-33(40)27-10-6-8-12-29(27)38-21-19-37(4)20-22-38)23-31(42)39-16-13-26(14-17-39)41-24-25-9-5-7-11-28(25)36-34(41)44/h5-12,26,30,33H,13-24H2,1-4H3,(H,36,44)/t30-,33+/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 4n/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins follow...


Bioorg Med Chem Lett 24: 845-9 (2014)


Article DOI: 10.1016/j.bmcl.2013.12.089
BindingDB Entry DOI: 10.7270/Q2FJ2J84
More data for this
Ligand-Target Pair