Reaction Details Report a problem with these data
Target
Androgen receptor
Ligand
BDBM50157819
Substrate
n/a
Meas. Tech.
ChEMBL_317578 (CHEMBL877304)
IC50
631±n/a nM
Citation
 Salvati, ME; Balog, A; Shan, W; Wei, DD; Pickering, D; Attar, RM; Geng, J; Rizzo, CA; Gottardis, MM; Weinmann, R; Krystek, SR; Sack, J; An, Y; Kish, K Structure based approach to the design of bicyclic-1H-isoindole-1,3(2H)-dione based androgen receptor antagonists. Bioorg Med Chem Lett 15:271-6 (2004) [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:
BDBM50157819
Synonyms:
(2R,6R)-8-Methyl-4-(4-nitro-naphthalen-1-yl)-4,8-diaza-tricyclo[5.2.2.0*2,6*]undec-10-ene-3,5,9-trione | CHEMBL183173
Type:
Small organic molecule
Emp. Form.:
C20H15N3O5
Mol. Mass.:
377.3502
SMILES:
CN1C2C=CC(c3c(O)n(c(O)c23)-c2ccc([N+]([O-])=O)c3ccccc23)C1=O |c:3,TLB:7:6:1.26:3.4,27:26:12.6:3.4,THB:0:1:12.6:3.4,(-3.5,5.13,;-3.76,3.62,;-3.34,2.04,;-4.85,1.74,;-5.8,.53,;-4.29,.83,;-2.78,.32,;-1.87,-.94,;-2.36,-2.4,;-.43,-.45,;-.43,1.08,;.82,1.99,;-1.87,1.55,;.91,-1.22,;.91,-2.77,;2.24,-3.52,;3.56,-2.77,;4.89,-3.52,;4.89,-5.08,;6.21,-2.77,;3.56,-1.24,;4.89,-.45,;4.89,1.08,;3.54,1.85,;2.22,1.08,;2.22,-.45,;-4.59,2.34,;-6.11,2.64,)|
Structure:
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