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BDBM50493301 CHEMBL2426458

SMILES: [H][C@@]12COC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@@]1([H])CCO[C@@]1([H])O2

InChI Key: InChIKey=ZFMLVULNQHLHJT-FVKXMQIMSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50493301   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Protease


(Human immunodeficiency virus 1 (HIV-1))		BDBM50493301
PNG
(CHEMBL2426458)
Show SMILES [H][C@@]12COC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)[C@]1([H])[C@@]1([H])CCO[C@@]1([H])O2 |r|
Show InChI InChI=1S/C31H42N2O9S/c1-20(2)16-33(43(36,37)23-11-9-22(38-3)10-12-23)17-26(34)25(15-21-7-5-4-6-8-21)32-31(35)42-28-19-39-18-27-29(28)24-13-14-40-30(24)41-27/h4-12,20,24-30,34H,13-19H2,1-3H3,(H,32,35)/t24-,25+,26-,27-,28+,29-,30+/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0210n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 LAI protease by fluorescence assay

J Med Chem 56: 6792-802 (2013)


Article DOI: 10.1021/jm400768f
BindingDB Entry DOI: 10.7270/Q2K07764
More data for this
Ligand-Target Pair