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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Gag-Pol polyprotein [489-587,G537V,H558K,V571A]' and Ligand = 'BDBM50422052'   
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
Gag-Pol polyprotein [489-587,G537V,H558K,V571A]


(Human immunodeficiency virus)		BDBM50422052
PNG
(CHEMBL109952 | L-700417)
Show SMILES OC(C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C39H42N2O5/c42-31(21-29(19-25-11-3-1-4-12-25)38(45)40-36-32-17-9-7-15-27(32)23-34(36)43)22-30(20-26-13-5-2-6-14-26)39(46)41-37-33-18-10-8-16-28(33)24-35(37)44/h1-18,29-31,34-37,42-44H,19-24H2,(H,40,45)(H,41,46)/t29-,30-,34-,35-,36+,37+/m1/s1
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Article
PubMed
 0.370n/an/an/an/an/an/an/an/a



CSIR-National Chemical Laboratory

Curated by ChEMBL


Assay Description
Inhibition of recombinant HIV protease expressed in inclusion bodies of Escherichia coli BL21 (DE3)

J Med Chem 61: 3779-3798 (2018)


Article DOI: 10.1021/acs.jmedchem.7b00718
BindingDB Entry DOI: 10.7270/Q2GT5QTK
More data for this
Ligand-Target Pair