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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Renin' and Ligand = 'BDBM50022018'   
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


(Rattus norvegicus)		BDBM50022018
PNG
(CHEMBL2372761 | Pro-His-Pro-Phe-His-Statine-Tyr-Ty...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)[C@@H](O)CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(N)=O
Show InChI InChI=1S/C66H90N16O14/c1-38(2)26-48(56(86)32-57(87)74-49(28-40-15-19-44(84)20-16-40)60(90)77-50(29-41-17-21-45(85)22-18-41)62(92)81-54(35-83)64(94)75-46(58(68)88)12-6-7-23-67)76-63(93)52(30-42-33-69-36-72-42)78-61(91)51(27-39-10-4-3-5-11-39)79-65(95)55-14-9-25-82(55)66(96)53(31-43-34-70-37-73-43)80-59(89)47-13-8-24-71-47/h3-5,10-11,15-22,33-34,36-38,46-56,71,83-86H,6-9,12-14,23-32,35,67H2,1-2H3,(H2,68,88)(H,69,72)(H,70,73)(H,74,87)(H,75,94)(H,76,93)(H,77,90)(H,78,91)(H,79,95)(H,80,89)(H,81,92)/t46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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KEGG
PC cid
PC sid
UniChem

Similars
PubMed
n/an/a 7.90E+3n/an/an/an/an/an/a



Massachusetts General Hospital

Curated by ChEMBL


Assay Description
Inhibitory activity against rat plasma renin in vitro.

J Med Chem 31: 1679-86 (1988)


BindingDB Entry DOI: 10.7270/Q2NC61TR
More data for this
Ligand-Target Pair