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BDBM9104 (2S)-4-{[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl}-1-[(2S,4S)-2-hydroxy-4-{[(3S,4S)-3-hydroxy-3,4-dihydro-2H-1-benzopyran-4-yl]carbamoyl}-4-{[5-(4-methylpyridin-3-yl)furan-2-yl]methyl}butyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide::3-(5-methyl-2-furyl)-4-methylpyridine analog 22

SMILES: Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ncc(o3)-c3ccc(Cl)cc3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1

InChI Key: InChIKey=HVEBASXMVUNVTR-BCEMXXIASA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9104   
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)
BDBM9104
PNG
((2S)-4-{[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl...)
Show SMILES Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(Cc3ncc(o3)-c3ccc(Cl)cc3)C[C@H]2C(=O)NCC(F)(F)F)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C42H44ClF3N6O7/c1-25-12-13-47-18-32(25)36-11-10-30(58-36)17-27(40(55)50-39-31-4-2-3-5-35(31)57-23-34(39)54)16-29(53)20-52-15-14-51(21-33(52)41(56)49-24-42(44,45)46)22-38-48-19-37(59-38)26-6-8-28(43)9-7-26/h2-13,18-19,27,29,33-34,39,53-54H,14-17,20-24H2,1H3,(H,49,56)(H,50,55)/t27-,29-,33-,34+,39-/m0/s1
PDB
MMDB

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 0.0300n/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 15: 5311-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.072
More data for this
Ligand-Target Pair