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BDBM9159 (2S)-4-[(7-chloro-1-benzofuran-2-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 benzofuran analog 9

SMILES: O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F

InChI Key: InChIKey=GBGNQOSPNHQALW-CEWIDEQNSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 9159   
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 Mutant V-18C


(Human immunodeficiency virus type 1)
BDBM9159
PNG
((2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-1-[(2S...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C36H39ClF3N5O6/c37-28-8-3-6-23-15-26(51-33(23)28)18-44-11-12-45(29(19-44)35(49)42-21-36(38,39)40)17-25(46)14-24(13-22-5-4-10-41-16-22)34(48)43-32-27-7-1-2-9-31(27)50-20-30(32)47/h1-10,15-16,24-25,29-30,32,46-47H,11-14,17-21H2,(H,42,49)(H,43,48)/t24-,25+,29+,30-,32+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

Article
PubMed
n/an/a 0.120n/an/an/an/an/an/a



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: 3323-6 (2003)


Article DOI: 10.1016/j.bmc.2007.12.002
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9159
PNG
((2S)-4-[(7-chloro-1-benzofuran-2-yl)methyl]-1-[(2S...)
Show SMILES O[C@@H](C[C@@H](Cc1cccnc1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2cc3cccc(Cl)c3o2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C36H39ClF3N5O6/c37-28-8-3-6-23-15-26(51-33(23)28)18-44-11-12-45(29(19-44)35(49)42-21-36(38,39)40)17-25(46)14-24(13-22-5-4-10-41-16-22)34(48)43-32-27-7-1-2-9-31(27)50-20-30(32)47/h1-10,15-16,24-25,29-30,32,46-47H,11-14,17-21H2,(H,42,49)(H,43,48)/t24-,25+,29+,30-,32+/m1/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents

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: 3323-6 (2003)


Article DOI: 10.1016/j.bmc.2007.12.002
More data for this
Ligand-Target Pair