BDBM519 (2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)-decahydroisoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-2-(quinolin-2-ylformamido)butanediamide::CHEMBL114::Fortovase::Invirase::Ro 31-8959::SQV::Saquinavir

SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C

InChI Key InChIKey=QWAXKHKRTORLEM-UGJKXSETSA-N

Data  35 KI  32 IC50  2 Kd  1 K_off  1 K_on  18 ITC

PDB links: 28 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 519   

TargetDimer of Gag-Pol polyprotein [489-587,Q496K,L499I,M525I,S526D,M535I,R546K,L552P,A560V,G562S,I573V,L579M,I582L](Human immunodeficiency virus type 1)
The Johns Hopkins University

LigandBDBM519((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)Copy SMILESCopy InChI

Affinity DataKi:  1.95E+3nM ΔG°:  -7.78kcal/molepH: 5.0 T: 2°CAssay Description:Protease activity was determined by following the increase in fluorescence with hydrolysis of the fluorogenic substrate Arg-Glu(EDANS)-Ser-Gln-Asn-Ty...More data for this Ligand-Target Pair

Target InfoMMDB
UniProtKB/SwissProt
B.MOADGoogleScholar

Ligand InfoChEBI
CHEMBLMMDBPC cidPC sidPDBPatentsSimilars

In DepthDetails ArticlePubMed
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