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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 = 'BDBM50061081'   
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)		BDBM50061081
PNG
((2R,3R,4S)-4-Benzo[1,3]dioxol-5-yl-2-(4-methoxymet...)
Show SMILES CCCCCS(=O)(=O)N(CCC)CCN1C[C@@H]([C@H]([C@@H]1c1ccc(OCOC)cc1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C30H42N2O8S/c1-4-6-7-17-41(35,36)32(14-5-2)16-15-31-19-25(23-10-13-26-27(18-23)40-21-39-26)28(30(33)34)29(31)22-8-11-24(12-9-22)38-20-37-3/h8-13,18,25,28-29H,4-7,14-17,19-21H2,1-3H3,(H,33,34)/t25-,28-,29+/m1/s1
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Article
PubMed
n/an/a 0.620n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Ability to displace endothelin ([125I]-ET-1) from endothelin A receptor derived from MMQ cells of rodent.

J Med Chem 40: 3217-27 (1997)


Article DOI: 10.1021/jm970101g
BindingDB Entry DOI: 10.7270/Q2C24VJR
More data for this
Ligand-Target Pair