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BDBM9113 (2S)-4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[(2S,4S)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-(1,3,4-oxadiazol-2-ylmethyl)butyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide::1,3,4-oxadiazole analog 21

SMILES: O[C@@H](C[C@@H](Cc1nnco1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccc(Cl)cc2)C[C@H]1C(=O)NCC(F)(F)F

InChI Key: InChIKey=NTTQUWRNOYSEQB-DYBWSJNHSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 9113   
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)
BDBM9113
PNG
((2S)-4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[(...)
Show SMILES O[C@@H](C[C@@H](Cc1nnco1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccc(Cl)cc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C35H38ClF3N6O7/c36-23-7-5-21(6-8-23)29-10-9-25(52-29)16-44-11-12-45(27(17-44)34(49)40-19-35(37,38)39)15-24(46)13-22(14-31-43-41-20-51-31)33(48)42-32-26-3-1-2-4-30(26)50-18-28(32)47/h1-10,20,22,24,27-28,32,46-47H,11-19H2,(H,40,49)(H,42,48)/t22-,24-,27-,28+,32-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0990n/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 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9113
PNG
((2S)-4-{[5-(4-chlorophenyl)furan-2-yl]methyl}-1-[(...)
Show SMILES O[C@@H](C[C@@H](Cc1nnco1)C(=O)N[C@@H]1[C@H](O)COc2ccccc12)CN1CCN(Cc2ccc(o2)-c2ccc(Cl)cc2)C[C@H]1C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C35H38ClF3N6O7/c36-23-7-5-21(6-8-23)29-10-9-25(52-29)16-44-11-12-45(27(17-44)34(49)40-19-35(37,38)39)15-24(46)13-22(14-31-43-41-20-51-31)33(48)42-32-26-3-1-2-4-30(26)50-18-28(32)47/h1-10,20,22,24,27-28,32,46-47H,11-19H2,(H,40,49)(H,42,48)/t22-,24-,27-,28+,32-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0150n/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 14: 4651-4 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.092
More data for this
Ligand-Target Pair