Reaction Details Report a problem with these data
Target
Androgen receptor
Ligand
BDBM39612
Substrate
n/a
Meas. Tech.
ChEMBL_791031 (CHEMBL1925692)
IC50
>50000±n/a nM
Citation
 Lack, NA; Axerio-Cilies, P; Tavassoli, P; Han, FQ; Chan, KH; Feau, C; LeBlanc, E; Guns, ET; Guy, RK; Rennie, PS; Cherkasov, A Targeting the binding function 3 (BF3) site of the human androgen receptor through virtual screening. J Med Chem 54:8563-73 (2011) [PubMed]  Article 
Target
Name:
Androgen receptor
Synonyms:
ANDR_HUMAN | AR | Androgen Receptor | Androgen receptor (AR) | Androgen receptor/Baculoviral IAP repeat-containing protein 2 | DHTR | Dihydrotestosterone receptor | NR3C4 | Nuclear receptor subfamily 3 group C member 4
Type:
Receptor
Mol. Mass.:
99185.27
Organism:
Homo sapiens (Human)
Description:
CHO cells were stably transfected with human AR gene.
Residue:
920
Sequence:
MEVQLGLGRVYPRPPSKTYRGAFQNLFQSVREVIQNPGPRHPEAASAAPPGASLLLLQQQQQQQQQQQQQQQQQQQQQQQETSPRQQQQQQGEDGSPQAHRRGPTGYLVLDEEQQPSQPQSALECHPERGCVPEPGAAVAASKGLPQQLPAPPDEDDSAAPSTLSLLGPTFPGLSSCSADLKDILSEASTMQLLQQQQQEAVSEGSSSGRAREASGAPTSSKDNYLGGTSTISDNAKELCKAVSVSMGLGVEALEHLSPGEQLRGDCMYAPLLGVPPAVRPTPCAPLAECKGSLLDDSAGKSTEDTAEYSPFKGGYTKGLEGESLGCSGSAAAGSSGTLELPSTLSLYKSGALDEAAAYQSRDYYNFPLALAGPPPPPPPPHPHARIKLENPLDYGSAWAAAAAQCRYGDLASLHGAGAAGPGSGSPSAAASSSWHTLFTAEEGQLYGPCGGGGGGGGGGGGGGGGGGGGGGGEAGAVAPYGYTRPPQGLAGQESDFTAPDVWYPGGMVSRVPYPSPTCVKSEMGPWMDSYSGPYGDMRLETARDHVLPIDYYFPPQKTCLICGDEASGCHYGALTCGSCKVFFKRAAEGKQKYLCASRNDCTIDKFRRKNCPSCRLRKCYEAGMTLGARKLKKLGNLKLQEEGEASSTTSPTEETTQKLTVSHIEGYECQPIFLNVLEAIEPGVVCAGHDNNQPDSFAALLSSLNELGERQLVHVVKWAKALPGFRNLHVDDQMAVIQYSWMGLMVFAMGWRSFTNVNSRMLYFAPDLVFNEYRMHKSRMYSQCVRMRHLSQEFGWLQITPQEFLCMKALLLFSIIPVDGLKNQKFFDELRMNYIKELDRIIACKRKNPTSCSRRFYQLTKLLDSVQPIARELHQFTFDLLIKSHMVSVDFPEMMAEIISVQVPKILSGKVKPIYFHTQ
  
Inhibitor
Name:
BDBM39612
Synonyms:
2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-1H-quinazolin-4-one | 2-[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-ethyl]sulfanyl-1H-quinazolin-4-one | 2-[[2-(3,4-dihydroxyphenyl)-2-keto-ethyl]thio]-1H-quinazolin-4-one | 2-[[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio]-1H-quinazolin-4-one | 2-{[2-(3,4-dihydroxyphenyl)-2-oxoethyl]thio}quinazolin-4(3H)-one | CHEMBL240331 | MLS000089953 | SMR000024571 | cid_706562
Type:
Small organic molecule
Emp. Form.:
C16H12N2O4S
Mol. Mass.:
328.342
SMILES:
Oc1ccc(cc1O)C(=O)CSc1nc2ccccc2c(=O)[nH]1
Structure:
Search PDB for entries with ligand similarity: