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BDBM9133 (2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-(pyridin-3-ylmethyl)butyl]-N-(2,2,2-trifluoroethyl)-4-({1-[4-(trifluoromethyl)phenyl]-1H-pyrrol-3-yl}methyl)piperazine-2-carboxamide::P3 arylpyrrole analog 14

SMILES: O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccc(cc2)C(F)(F)F)C[C@H]1C(=O)NCC(F)(F)F

InChI Key: InChIKey=JHLHCZGWXCUYAR-KRXYOAFOSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9133   
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)
BDBM9133
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccc(cc2)C(F)(F)F)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C39H42F6N6O5/c40-38(41,42)24-47-37(55)32-22-49(19-26-11-13-50(20-26)29-9-7-28(8-10-29)39(43,44)45)14-15-51(32)21-30(52)17-27(16-25-4-3-12-46-18-25)36(54)48-35-31-5-1-2-6-34(31)56-23-33(35)53/h1-13,18,20,27,30,32-33,35,52-53H,14-17,19,21-24H2,(H,47,55)(H,48,54)/t27-,30+,32+,33-,35+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0400n/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 13: 4027-30 (2003)


Article DOI: 10.1016/j.bmc.2006.09.055
More data for this
Ligand-Target Pair