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BDBM9102 (2S)-4-{2-[5-(4-chlorophenyl)-1,3-thiazol-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-{[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 20

SMILES: Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NCC(F)(F)F)C(C)(C)c2ncc(s2)-c2ccc(Cl)cc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1

InChI Key: InChIKey=WSSCUQOFDGTCKU-MGUGCBMQSA-N

Data: 1 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9102   
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)
BDBM9102
PNG
((2S)-4-{2-[5-(4-chlorophenyl)-1,3-thiazol-2-yl]pro...)
Show SMILES Cc1ccncc1-c1ccc(C[C@H](C[C@H](O)CN2CCN(C[C@H]2C(=O)NCC(F)(F)F)C(C)(C)c2ncc(s2)-c2ccc(Cl)cc2)C(=O)N[C@@H]2[C@H](O)COc3ccccc23)o1 |r|
Show InChI InChI=1S/C44H48ClF3N6O6S/c1-26-14-15-49-20-33(26)37-13-12-31(60-37)19-28(40(57)52-39-32-6-4-5-7-36(32)59-24-35(39)56)18-30(55)22-53-16-17-54(23-34(53)41(58)51-25-44(46,47)48)43(2,3)42-50-21-38(61-42)27-8-10-29(45)11-9-27/h4-15,20-21,28,30,34-35,39,55-56H,16-19,22-25H2,1-3H3,(H,51,58)(H,52,57)/t28-,30-,34-,35+,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