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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Protease' and Ligand = 'BDBM50494401'   
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
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50494401
PNG
(CHEMBL3086265)
Show SMILES CNC(=O)[C@@H](NC(=O)[C@@](O)(CCCN(Cc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)Cc1ccccc1)C(C)C |r|
Show InChI InChI=1S/C33H48BrN5O6/c1-22(2)26(28(40)35-6)36-30(42)33(44,20-23-12-9-8-10-13-23)18-11-19-39(21-24-14-16-25(34)17-15-24)38-29(41)27(32(3,4)5)37-31(43)45-7/h8-10,12-17,22,26-27,44H,11,18-21H2,1-7H3,(H,35,40)(H,36,42)(H,37,43)(H,38,41)/t26-,27+,33+/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 2.70n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 protease expressed in Escherichia coli by fluorometric assay

J Med Chem 56: 8999-9007 (2013)


Article DOI: 10.1021/jm400811d
BindingDB Entry DOI: 10.7270/Q2571FZW
More data for this
Ligand-Target Pair