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BDBM9307 (3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[(2S)-2-[(4-oxo-4H-chromen-2-yl)formamido]-2-[(3R)-oxolan-3-yl]acetamido]-4-phenylbutyl]-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 42

SMILES: CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(=O)c2ccccc2o1)[C@H]1CCOC1

InChI Key: InChIKey=PUWGCBYRYTWKFB-ARAYERICSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9307   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9307
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1cc(=O)c2ccccc2o1)[C@H]1CCOC1 |r|
Show InChI InChI=1S/C40H52N4O7/c1-40(2,3)43-37(47)31-20-26-13-7-8-14-27(26)22-44(31)23-33(46)30(19-25-11-5-4-6-12-25)41-39(49)36(28-17-18-50-24-28)42-38(48)35-21-32(45)29-15-9-10-16-34(29)51-35/h4-6,9-12,15-16,21,26-28,30-31,33,36,46H,7-8,13-14,17-20,22-24H2,1-3H3,(H,41,49)(H,42,48)(H,43,47)/t26-,27+,28-,30-,31-,33+,36-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.110n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Sensitivity of HIV-1 protease activity to protease inhibitors was determined by a peptide substrate cleavage assay. The products were analyzed by usi...


J Med Chem 36: 2300-10 (1993)


Article DOI: 10.1021/jm800115x
BindingDB Entry DOI: 10.7270/Q28G8HX8
More data for this
Ligand-Target Pair