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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50036979'   
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
Renin


(Homo sapiens (Human))		BDBM50036979
PNG
(1N-[3-cyanoimino(methylsulfanyl)methylaminopropyl]...)
Show SMILES CCCC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(CC1)OCOC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C(C)C)C(=O)NCCCNC(SC)=NC#N |w:54.57|
Show InChI InChI=1S/C43H70N6O7S/c1-6-7-19-38(56-39(27-33-17-12-9-13-18-33)42(53)49-24-20-34(21-25-49)55-30-54-4)41(52)48-36(26-32-15-10-8-11-16-32)37(50)28-35(31(2)3)40(51)45-22-14-23-46-43(57-5)47-29-44/h9,12-13,17-18,31-32,34-39,50H,6-8,10-11,14-16,19-28,30H2,1-5H3,(H,45,51)(H,46,47)(H,48,52)/t35-,36-,37-,38-,39-/m0/s1
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PubMed
n/an/a 1.30n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Tested in vitro for its ability to inhibit the human plasma renin

J Med Chem 37: 2991-3007 (1994)


BindingDB Entry DOI: 10.7270/Q26H4GFS
More data for this
Ligand-Target Pair