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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50037014'   
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))		BDBM50037014
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)NCCCN
Show InChI InChI=1S/C40H69N5O6/c1-5-6-18-34(43-36(26-31-16-11-8-12-17-31)40(49)45-23-19-32(20-24-45)51-28-50-4)39(48)44-35(25-30-14-9-7-10-15-30)37(46)27-33(29(2)3)38(47)42-22-13-21-41/h8,11-12,16-17,29-30,32-37,43,46H,5-7,9-10,13-15,18-28,41H2,1-4H3,(H,42,47)(H,44,48)/t33-,34-,35-,36-,37-/m0/s1
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PubMed
n/an/a 9.5n/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)