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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 = 'BDBM50093981'   
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


(RAT)		BDBM50093981
PNG
(2-(2-Carboxymethoxy-4-methoxy-benzyl)-4-(6-chloro-...)
Show SMILES COc1ccc(Cn2nc(c(Cc3cc4OCOc4cc3Cl)c2C(O)=O)-c2cccs2)c(OCC(O)=O)c1
Show InChI InChI=1S/C26H21ClN2O8S/c1-34-16-5-4-14(19(9-16)35-12-23(30)31)11-29-25(26(32)33)17(24(28-29)22-3-2-6-38-22)7-15-8-20-21(10-18(15)27)37-13-36-20/h2-6,8-10H,7,11-13H2,1H3,(H,30,31)(H,32,33)
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PubMed
n/an/a 15n/an/an/an/an/an/a



Hoechst Marion Roussel

Curated by ChEMBL


Assay Description
In vitro binding affinity to endothelin A receptor in rat heart ventricles

Bioorg Med Chem Lett 10: 2575-8 (2001)


BindingDB Entry DOI: 10.7270/Q22R3QW9
More data for this
Ligand-Target Pair