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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Protease' and Ligand = 'BDBM50494404'   
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))		BDBM50494404
PNG
(CHEMBL3086260)
Show SMILES COC(=O)N[C@H](C(=O)NN(CCC[C@](O)(Cc1ccc(C=C)cc1)C(=O)N[C@@H](C(C)C)C(=O)NCC=C)Cc1ccc(Br)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C37H52BrN5O6/c1-9-21-39-32(44)30(25(3)4)40-34(46)37(48,23-27-14-12-26(10-2)13-15-27)20-11-22-43(24-28-16-18-29(38)19-17-28)42-33(45)31(36(5,6)7)41-35(47)49-8/h9-10,12-19,25,30-31,48H,1-2,11,20-24H2,3-8H3,(H,39,44)(H,40,46)(H,41,47)(H,42,45)/t30-,31+,37-/m0/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 780n/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