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BDBM9105 (2S)-4-{2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl}-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 13

SMILES: CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2nnco2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(F)cc1

InChI Key: InChIKey=OLOZSZGVKRMGBT-KYOSZXBKSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 9105   
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)
BDBM9105
PNG
((2S)-4-{2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2nnco2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C36H41F4N7O7/c1-35(2,34-41-15-29(54-34)21-7-9-23(37)10-8-21)47-12-11-46(26(17-47)33(51)42-19-36(38,39)40)16-24(48)13-22(14-30-45-43-20-53-30)32(50)44-31-25-5-3-4-6-28(25)52-18-27(31)49/h3-10,15,20,22,24,26-27,31,48-49H,11-14,16-19H2,1-2H3,(H,42,51)(H,44,50)/t22-,24-,26-,27+,31-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0650n/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)
BDBM9105
PNG
((2S)-4-{2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]prop...)
Show SMILES CC(C)(N1CCN(C[C@@H](O)C[C@@H](Cc2nnco2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)[C@@H](C1)C(=O)NCC(F)(F)F)c1ncc(o1)-c1ccc(F)cc1 |r|
Show InChI InChI=1S/C36H41F4N7O7/c1-35(2,34-41-15-29(54-34)21-7-9-23(37)10-8-21)47-12-11-46(26(17-47)33(51)42-19-36(38,39)40)16-24(48)13-22(14-30-45-43-20-53-30)32(50)44-31-25-5-3-4-6-28(25)52-18-27(31)49/h3-10,15,20,22,24,26-27,31,48-49H,11-14,16-19H2,1-2H3,(H,42,51)(H,44,50)/t22-,24-,26-,27+,31-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0240n/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