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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50036997'   
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))		BDBM50036997
PNG
((2S,4S,5S)-5-{(S)-2-[(S)-1-Benzyl-2-(4-methoxymeth...)
Show SMILES CCCC[C@H](N[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)NCCC1CCCCC1
Show InChI InChI=1S/C45H76N4O6/c1-5-6-22-39(47-41(30-36-20-14-9-15-21-36)45(53)49-27-24-37(25-28-49)55-32-54-4)44(52)48-40(29-35-18-12-8-13-19-35)42(50)31-38(33(2)3)43(51)46-26-23-34-16-10-7-11-17-34/h9,14-15,20-21,33-35,37-42,47,50H,5-8,10-13,16-19,22-32H2,1-4H3,(H,46,51)(H,48,52)/t38-,39-,40-,41-,42-/m0/s1
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PubMed
n/an/a 40n/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		3D
3D Structure (docked)