Target
Envelope glycoprotein gp160
Ligand
BDBM95249
Substrate
n/a
IC50
25807±n/a nM
Citation
 PubChem, PC Counterscreen for discovery of small molecules that bind to the HIV-1-gp120 binding antibody, PG9 PubChem Bioassay (2012)[AID] 
Target
Name:
Envelope glycoprotein gp160
Synonyms:
ENV_HV1H2 | Envelope polyprotein GP160 | Envelope surface glycoprotein gp160, precursor | HIV-1 B HXB2-LAI-IIIB-BRU | env
Type:
n/a
Mol. Mass.:
97241.93
Organism:
Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)
Description:
n/a
Residue:
856
Sequence:
MRVKEKYQHLWRWGWRWGTMLLGMLMICSATEKLWVTVYYGVPVWKEATTTLFCASDAKAYDTEVHNVWATHACVPTDPNPQEVVLVNVTENFNMWKNDMVEQMHEDIISLWDQSLKPCVKLTPLCVSLKCTDLKNDTNTNSSSGRMIMEKGEIKNCSFNISTSIRGKVQKEYAFFYKLDIIPIDNDTTSYKLTSCNTSVITQACPKVSFEPIPIHYCAPAGFAILKCNNKTFNGTGPCTNVSTVQCTHGIRPVVSTQLLLNGSLAEEEVVIRSVNFTDNAKTIIVQLNTSVEINCTRPNNNTRKRIRIQRGPGRAFVTIGKIGNMRQAHCNISRAKWNNTLKQIASKLREQFGNNKTIIFKQSSGGDPEIVTHSFNCGGEFFYCNSTQLFNSTWFNSTWSTEGSNNTEGSDTITLPCRIKQIINMWQKVGKAMYAPPISGQIRCSSNITGLLLTRDGGNSNNESEIFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTKAKRRVVQREKRAVGIGALFLGFLGAAGSTMGAASMTLTVQARQLLSGIVQQQNNLLRAIEAQQHLLQLTVWGIKQLQARILAVERYLKDQQLLGIWGCSGKLICTTAVPWNASWSNKSLEQIWNHTTWMEWDREINNYTSLIHSLIEESQNQQEKNEQELLELDKWASLWNWFNITNWLWYIKLFIMIVGGLVGLRIVFAVLSIVNRVRQGYSPLSFQTHLPTPRGPDRPEGIEEEGGERDRDRSIRLVNGSLALIWDDLRSLCLFSYHRLRDLLLIVTRIVELLGRRGWEALKYWWNLLQYWSQELKNSAVSLLNATAIAVAEGTDRVIEVVQGACRAIRHIPRRIRQGLERILL
  
Inhibitor
Name:
BDBM95249
Synonyms:
MLS000086249 | N-(2-chloranyl-4-fluoranyl-phenyl)-12-oxidanylidene-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide | N-(2-chloro-4-fluoro-phenyl)-12-keto-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide | N-(2-chloro-4-fluorophenyl)-12-oxo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline-3-carboxamide | N-(2-chloro-4-fluorophenyl)-12-oxo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazoline-3-carboxamide | SMR000021758 | cid_3237908
Type:
Small organic molecule
Emp. Form.:
C20H17ClFN3O2
Mol. Mass.:
385.819
SMILES:
Fc1ccc(NC(=O)c2ccc3c(c2)nc2CCCCCn2c3=O)c(Cl)c1
Structure:
Search PDB for entries with ligand similarity: