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BDBM9136 (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]-4-{[1-(4-methylphenyl)-1H-pyrrol-3-yl]methyl}-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide::P3 arylpyrrole analog 17

SMILES: Cc1ccc(cc1)-n1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3cccnc3)C(=O)N[C@@H]3[C@H](O)COc4ccccc34)[C@@H](C2)C(=O)NCC(F)(F)F)c1

InChI Key: InChIKey=BKEXZOJHHKGPBQ-SSWFPHBZSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9136   
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)
BDBM9136
PNG
((2S)-1-[(2S,4R)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,...)
Show SMILES Cc1ccc(cc1)-n1ccc(CN2CCN(C[C@@H](O)C[C@@H](Cc3cccnc3)C(=O)N[C@@H]3[C@H](O)COc4ccccc34)[C@@H](C2)C(=O)NCC(F)(F)F)c1 |r|
Show InChI InChI=1S/C39H45F3N6O5/c1-26-8-10-30(11-9-26)47-14-12-28(21-47)20-46-15-16-48(33(23-46)38(52)44-25-39(40,41)42)22-31(49)18-29(17-27-5-4-13-43-19-27)37(51)45-36-32-6-2-3-7-35(32)53-24-34(36)50/h2-14,19,21,29,31,33-34,36,49-50H,15-18,20,22-25H2,1H3,(H,44,52)(H,45,51)/t29-,31+,33+,34-,36+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0600n/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
BindingDB Entry DOI: 10.7270/Q2Z60M7Z
More data for this
Ligand-Target Pair