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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 633.8
BDBM50447344

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 2 hits in this display   
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))
BDBM50447344
PNG
(CHEMBL3114477)
Show SMILES CC(C)(C)CCN1C(SC(CC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C1=O)c1ccccc1N1CCC(O)CC1
Show InChI InChI=1S/C35H47N5O4S/c1-35(2,3)16-21-39-32(43)30(45-33(39)27-9-5-7-11-29(27)37-19-14-26(41)15-20-37)22-31(42)38-17-12-25(13-18-38)40-23-24-8-4-6-10-28(24)36-34(40)44/h4-11,25-26,30,33,41H,12-23H2,1-3H3,(H,36,44)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
18n/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))
BDBM50447344
PNG
(CHEMBL3114477)
Show SMILES CC(C)(C)CCN1C(SC(CC(=O)N2CCC(CC2)N2Cc3ccccc3NC2=O)C1=O)c1ccccc1N1CCC(O)CC1
Show InChI InChI=1S/C35H47N5O4S/c1-35(2,3)16-21-39-32(43)30(45-33(39)27-9-5-7-11-29(27)37-19-14-26(41)15-20-37)22-31(42)38-17-12-25(13-18-38)40-23-24-8-4-6-10-28(24)36-34(40)44/h4-11,25-26,30,33,41H,12-23H2,1-3H3,(H,36,44)
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 44n/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