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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 = 'BDBM50106408'   
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)		BDBM50106408
PNG
(4-Benzo[1,3]dioxol-5-yl-1-dibutylcarbamoylmethyl-2...)
Show SMILES CCCCN(CCCC)C(=O)CN1C[C@@H]([C@H]([C@@H]1c1ccc(OC)c(F)c1)C(O)=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C29H37FN2O6/c1-4-6-12-31(13-7-5-2)26(33)17-32-16-21(19-8-11-24-25(15-19)38-18-37-24)27(29(34)35)28(32)20-9-10-23(36-3)22(30)14-20/h8-11,14-15,21,27-28H,4-7,12-13,16-18H2,1-3H3,(H,34,35)/t21-,27-,28+/m1/s1
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PC sid
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Similars
PubMed
n/an/a 0.0700n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity against endothelin A receptor in MMQ cells in rat

J Med Chem 44: 3978-84 (2001)


BindingDB Entry DOI: 10.7270/Q2JS9PR2
More data for this
Ligand-Target Pair