Target
Envelope glycoprotein gp160
Ligand
BDBM95246
Substrate
n/a
IC50
>67035±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:
BDBM95246
Synonyms:
(3E)-4-(3-chlorophenyl)-3-(6-ketocyclohexa-2,4-dien-1-ylidene)-5-(tetrahydrofurfuryl)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one | (3E)-4-(3-chlorophenyl)-3-(6-oxidanylidenecyclohexa-2,4-dien-1-ylidene)-5-(oxolan-2-ylmethyl)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one | (3E)-4-(3-chlorophenyl)-3-(6-oxo-1-cyclohexa-2,4-dienylidene)-5-(2-oxolanylmethyl)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one | (3E)-4-(3-chlorophenyl)-3-(6-oxocyclohexa-2,4-dien-1-ylidene)-5-(oxolan-2-ylmethyl)-2,4-dihydro-1H-pyrrolo[3,4-c]pyrazol-6-one | MLS000084120 | SMR000048302 | cid_5390061
Type:
Small organic molecule
Emp. Form.:
C22H20ClN3O3
Mol. Mass.:
409.866
SMILES:
Oc1ccccc1-c1n[nH]c2C(=O)N(CC3CCCO3)C(c12)c1cccc(Cl)c1
Structure:
Search PDB for entries with ligand similarity: