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BDBM50469412 CHEMBL4277970

SMILES: [H][C@@]12C[C@@H](C[C@]1([H])N(C(=O)O2)c1ccccc1OC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1

InChI Key: InChIKey=IVDJBVOKGLEAID-QIFQYSTGSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50469412   
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))		BDBM50469412
PNG
(CHEMBL4277970)
Show SMILES [H][C@@]12C[C@@H](C[C@]1([H])N(C(=O)O2)c1ccccc1OC)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C35H43N3O9S/c1-23(2)21-37(48(42,43)27-16-14-25(44-3)15-17-27)22-31(39)28(18-24-10-6-5-7-11-24)36-34(40)46-26-19-30-33(20-26)47-35(41)38(30)29-12-8-9-13-32(29)45-4/h5-17,23,26,28,30-31,33,39H,18-22H2,1-4H3,(H,36,40)/t26-,28+,30+,31-,33-/m1/s1
PDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
 0.0800n/an/an/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substra...

J Med Chem 61: 9722-9737 (2018)


Article DOI: 10.1021/acs.jmedchem.8b01227
BindingDB Entry DOI: 10.7270/Q25T3P6J
More data for this
Ligand-Target Pair