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Target
Envelope glycoprotein gp160
Ligand
BDBM54037
Substrate
n/a
Meas. Tech.
SAR analysis of compounds that inhibit Human Immunodeficiency Virus Fusion.
IC50
5760±n/a nM
Citation
 PubChem, PC SAR analysis of compounds that inhibit Human Immunodeficiency Virus Fusion. PubChem Bioassay (2010)[AID] 
Target
Name:
Envelope glycoprotein gp160
Synonyms:
envelope glycoprotein
Type:
Enzyme Catalytic Domain
Mol. Mass.:
91798.58
Organism:
Human immunodeficiency virus 1
Description:
gi_45357394
Residue:
814
Sequence:
MRVKGIRRNYQHLWRWGTMLLGMLMICSAKEQLWVTAYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPREVVMGNVTEEFNIWNNSMVEQMHEDIISLWDESLKPCVKLTPLCVTFNCTNYNGTRNGTTTEPPEVKNCTTKETGIKNCSFNIATSGVEDRFKKEYALLYTADIVQIDNSSINYTLIGCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGKGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEVVIRSDNFSDNAKTIIVQLKDPVVINCTRPNNNTRKGIRIGPGRTFYTTERIIGDIRQAHCNISRTQWNNTLRLIAAKLKKQFNNKTIIFRNSSGGDPEIVMHSFNCGGEFFYCNTTQLFNSTWVHNNTWVHNNTGNDTEEGTITLPCRIKQIINMWQEVGKAMYAPPIKGQIRCSSNITGLILTRDGGNTSSNNETFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTKARRRVVQREKRAVGMLGAMFLGFLGAAGSTMGAASLALTVQARQVVSGIVQQQNNLLRAIEAQQHLLQLTVWGIKQLQARVLAVERYLGDQQLLGIWGCSGKLICTTAVPWNDSWSNKSLKYIWDNMTWMQWEKEIDIHVDTIYQLLEASQYQQEKNEKDLLELDKWESLWNWFDITNWLWYIKIFIMIVGGLIGLRIVFTVLSIVNRVRQGYSPLSLQTRLPTQRGPDRPEGIEEEGGERQRHIRSISEWILNNYPGRPAEPVPLQLPPLERLTLDCNEDCGTSGTQGVGSPQVFVESPPVLESGTKEECC
  
Inhibitor
Name:
BDBM54037
Synonyms:
(4Z)-2-(2,4-dimethylphenyl)-4-[[2-(5-keto-3-thioxo-2H-1,2,4-triazin-6-yl)anilino]methylene]isoquinoline-1,3-quinone | (4Z)-2-(2,4-dimethylphenyl)-4-[[2-(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)anilino]methylidene]isoquinoline-1,3-dione | (4Z)-2-(2,4-dimethylphenyl)-4-[[[2-(5-oxidanylidene-3-sulfanylidene-2H-1,2,4-triazin-6-yl)phenyl]amino]methylidene]isoquinoline-1,3-dione | MLS000775563 | SMR000370443 | cid_5681738
Type:
Small organic molecule
Emp. Form.:
C27H21N5O3S
Mol. Mass.:
495.552
SMILES:
Cc1ccc(c(C)c1)-n1c(O)c(C=Nc2ccccc2-c2n[nH]c(=S)[nH]c2=O)c2ccccc2c1=O |w:13.14,(4.41,6.16,;5.75,5.39,;5.75,3.85,;7.08,3.08,;8.41,3.85,;8.41,5.39,;9.75,6.16,;7.08,6.16,;9.75,3.08,;9.75,1.54,;8.41,.77,;11.08,.77,;11.08,-.77,;9.75,-1.54,;9.75,-3.08,;11.08,-3.85,;11.08,-5.39,;9.75,-6.16,;8.41,-5.39,;8.41,-3.85,;7.08,-3.08,;7.08,-1.54,;5.75,-.77,;4.41,-1.54,;3.08,-.77,;4.41,-3.08,;5.75,-3.85,;5.75,-5.39,;12.42,1.54,;13.79,.72,;15.19,1.51,;15.19,3.11,;13.79,3.9,;12.42,3.08,;11.08,3.85,;11.08,5.39,)|
Structure:
Search PDB for entries with ligand similarity: