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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Calcitonin gene-related peptide type 1 receptor' and Ligand = 'BDBM50447332'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/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))
BDBM50447332
PNG
(CHEMBL3114490)
Show SMILES CN1CCN(CC1)c1c(F)cccc1C1SC(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C
Show InChI InChI=1S/C36H49FN6O3S/c1-36(2,3)15-19-43-33(45)30(47-34(43)27-9-7-10-28(37)32(27)41-22-20-39(4)21-23-41)24-31(44)40-16-13-26(14-17-40)42-18-12-25-8-5-6-11-29(25)38-35(42)46/h5-11,26,30,34H,12-24H2,1-4H3,(H,38,46)
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PC cid
PC sid
UniChem
Article
PubMed
0.5n/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))
BDBM50447332
PNG
(CHEMBL3114490)
Show SMILES CN1CCN(CC1)c1c(F)cccc1C1SC(CC(=O)N2CCC(CC2)N2CCc3ccccc3NC2=O)C(=O)N1CCC(C)(C)C
Show InChI InChI=1S/C36H49FN6O3S/c1-36(2,3)15-19-43-33(45)30(47-34(43)27-9-7-10-28(37)32(27)41-22-20-39(4)21-23-41)24-31(44)40-16-13-26(14-17-40)42-18-12-25-8-5-6-11-29(25)38-35(42)46/h5-11,26,30,34H,12-24H2,1-4H3,(H,38,46)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3n/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