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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 668.6
BDBM50192540

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))
BDBM50192540
PNG
((R)-4-(4-(4-(difluoromethoxy)phenyl)-2-oxo-2,3-dih...)
Show SMILES FC(F)Oc1ccc(cc1)-c1cn(C2CCN(CC2)C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(F)(F)F)C2=O)c(=O)[nH]1 |t:25|
Show InChI InChI=1S/C33H29F5N6O4/c34-30(35)48-23-12-10-20(11-13-23)25-18-43(32(47)39-25)22-14-16-42(17-15-22)31(46)41-28-29(45)44(19-33(36,37)38)26-9-5-4-8-24(26)27(40-28)21-6-2-1-3-7-21/h1-13,18,22,28,30H,14-17,19H2,(H,39,47)(H,41,46)/t28-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
19n/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 16: 5052-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.044
BindingDB Entry DOI: 10.7270/Q29S1QNX
More data for this
Ligand-Target Pair
Calcitonin gene-related peptide type 1 receptor


(Homo sapiens (Human))
BDBM50192540
PNG
((R)-4-(4-(4-(difluoromethoxy)phenyl)-2-oxo-2,3-dih...)
Show SMILES FC(F)Oc1ccc(cc1)-c1cn(C2CCN(CC2)C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(F)(F)F)C2=O)c(=O)[nH]1 |t:25|
Show InChI InChI=1S/C33H29F5N6O4/c34-30(35)48-23-12-10-20(11-13-23)25-18-43(32(47)39-25)22-14-16-42(17-15-22)31(46)41-28-29(45)44(19-33(36,37)38)26-9-5-4-8-24(26)27(40-28)21-6-2-1-3-7-21/h1-13,18,22,28,30H,14-17,19H2,(H,39,47)(H,41,46)/t28-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/a 74n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP production


Bioorg Med Chem Lett 16: 5052-6 (2006)


Article DOI: 10.1016/j.bmcl.2006.07.044
BindingDB Entry DOI: 10.7270/Q29S1QNX
More data for this
Ligand-Target Pair