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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Endothelin-1 receptor' and Ligand = 'BDBM50101272'   
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
Endothelin-1 receptor


(Homo sapiens (Human))
BDBM50101272
PNG
(CHEMBL299095 | {(1R,3R)-1-Benzo[1,3]dioxol-5-yl-5-...)
Show SMILES CCOc1ccc2[C@H](N(CC(O)=O)[C@H](c2c1)c1ccc(OC)cc1OCc1nnn[nH]1)c1ccc2OCOc2c1
Show InChI InChI=1S/C28H27N5O7/c1-3-37-18-6-7-19-21(11-18)28(20-8-5-17(36-2)12-23(20)38-14-25-29-31-32-30-25)33(13-26(34)35)27(19)16-4-9-22-24(10-16)40-15-39-22/h4-12,27-28H,3,13-15H2,1-2H3,(H,34,35)(H,29,30,31,32)/t27-,28+/m1/s1
UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a>1.00E+3n/an/an/an/an/an/a



Novartis Institute for Biomedical Research

Curated by ChEMBL


Assay Description
In vitro inhibition of [125I]-ET-1 binding to CHO cells expressing recombinant human Endothelin A receptor


Bioorg Med Chem Lett 11: 1737-40 (2001)


BindingDB Entry DOI: 10.7270/Q2B27TJ5
More data for this
Ligand-Target Pair