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BDBM9124 (2S)-4-{[1-(2-cyanophenyl)-1H-pyrrol-3-yl]methyl}-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)piperazine-2-carboxamide::P3 arylpyrrole analog 5

SMILES: O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccccc2C#N)C[C@H]1C(=O)NCC(F)(F)F

InChI Key: InChIKey=IBGSYHZPJOAHDT-QHQMVRJISA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9124   
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)
BDBM9124
PNG
((2S)-4-{[1-(2-cyanophenyl)-1H-pyrrol-3-yl]methyl}-...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccccc2C#N)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C39H42F3N7O5/c40-39(41,42)25-45-38(53)33-23-47(20-27-11-13-48(21-27)32-9-3-1-7-28(32)18-43)14-15-49(33)22-30(50)17-29(16-26-6-5-12-44-19-26)37(52)46-36-31-8-2-4-10-35(31)54-24-34(36)51/h1-13,19,21,29-30,33-34,36,50-51H,14-17,20,22-25H2,(H,45,53)(H,46,52)/t29-,30+,33+,34-,36+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.460n/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