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BDBM9304 (3S,4aS,8aS)-2-[(2R,3S)-3-[(2S)-2-{[3-amino-6-chloro-5-(dimethylamino)pyrazin-2-yl]formamido}-2-[(3R)-oxolan-3-yl]acetamido]-2-hydroxy-4-phenylbutyl]-N-tert-butyl-decahydroisoquinoline-3-carboxamide::Ro 31-8959 (Saquinavir) analog 39

SMILES: CN(C)c1nc(N)c(nc1Cl)C(=O)N[C@@H]([C@H]1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C

InChI Key: InChIKey=NPEMYFWDGCYISM-DFTYQABXSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9304   
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)
BDBM9304
PNG
((3S,4aS,8aS)-2-[(2R,3S)-3-[(2S)-2-{[3-amino-6-chlo...)
Show SMILES CN(C)c1nc(N)c(nc1Cl)C(=O)N[C@@H]([C@H]1CCOC1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C37H55ClN8O5/c1-37(2,3)44-34(48)27-18-23-13-9-10-14-24(23)19-46(27)20-28(47)26(17-22-11-7-6-8-12-22)40-35(49)29(25-15-16-51-21-25)42-36(50)30-32(39)43-33(45(4)5)31(38)41-30/h6-8,11-12,23-29,47H,9-10,13-21H2,1-5H3,(H2,39,43)(H,40,49)(H,42,50)(H,44,48)/t23-,24+,25-,26-,27-,28+,29-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.240n/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