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BDBM9138 (2S)-4-{[1-(3,4-dichlorophenyl)-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 19

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

InChI Key: InChIKey=XZQIZKWFXZKEAV-NEYXLSCZSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9138   
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)
BDBM9138
PNG
((2S)-4-{[1-(3,4-dichlorophenyl)-1H-pyrrol-3-yl]met...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccn(c2)-c2ccc(Cl)c(Cl)c2)C[C@H]1C(=O)NCC(F)(F)F
Show InChI InChI=1S/C38H41Cl2F3N6O5/c39-30-8-7-27(16-31(30)40)48-11-9-25(19-48)18-47-12-13-49(32(21-47)37(53)45-23-38(41,42)43)20-28(50)15-26(14-24-4-3-10-44-17-24)36(52)46-35-29-5-1-2-6-34(29)54-22-33(35)51/h1-11,16-17,19,26,28,32-33,35,50-51H,12-15,18,20-23H2,(H,45,53)(H,46,52)/t26-,28+,32+,33-,35+/m1/s1
PDB
MMDB

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PC cid
PC sid
UniChem

Similars

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 13: 4027-30 (2003)

More data for this
Ligand-Target Pair