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BDBM9091 (2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propan-2-yl}-1-[(2S,4S)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-{thieno[3,2-c]pyridin-2-ylmethyl}butyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide::pyridylthiophene analog 9

SMILES: CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cnccc3s2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(Cl)cc1

InChI Key: InChIKey=IBJYNRZEQITOHY-VIHJOENHSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9091   
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)
BDBM9091
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2cc3cnccc3s2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C41H44ClF3N6O6S/c1-40(2,39-47-19-34(57-39)24-7-9-27(42)10-8-24)51-14-13-50(31(21-51)38(55)48-23-41(43,44)45)20-28(52)15-25(16-29-17-26-18-46-12-11-35(26)58-29)37(54)49-36-30-5-3-4-6-33(30)56-22-32(36)53/h3-12,17-19,25,28,31-32,36,52-53H,13-16,20-23H2,1-2H3,(H,48,55)(H,49,54)/t25-,28-,31-,32+,36-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0200n/an/an/an/a5.530



Merck Research Laboratories



Assay Description
Assay of HIV protease inhibition was performed by peptide cleavage using the substrate Val-Ser-Gln-Asn-beta-naphthylalanine*Pro-Ile-Val. Products of ...


Bioorg Med Chem Lett 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
More data for this
Ligand-Target Pair