Reaction Details  Report a problem with these data
Target
Estrogen receptor
Ligand
BDBM300959
Substrate
n/a
Meas. Tech.
ChEMBL_2076446 (CHEMBL4731980)
IC50
4.0±n/a nM
Citation
 Scott, JS; Moss, TA; Barlaam, B; Davey, PRJ; Fairley, G; Gangl, ET; Greenwood, RDR; Hatoum-Mokdad, H; Lister, AS; Longmire, D; Polanski, R; Stokes, S; Tucker, MJ; Varnes, JG; Yang, B Addition of Fluorine and a Late-Stage Functionalization (LSF) of the Oral SERD AZD9833. ACS Med Chem Lett 11:2519-2525 (2020) [PubMed]  Article
Target
Name:
Estrogen receptor
Synonyms:
ER | ER-alpha | ESR | ESR1 | ESR1_HUMAN | Estradiol receptor | Estrogen receptor | Estrogen receptor (ER alpha) | Estrogen receptor (ER-alpha) | Estrogen receptor alpha (ER alpha) | Estrogen receptor alpha (ER) | NR3A1 | Nuclear receptor subfamily 3 group A member 1
Type:
Protein
Mol. Mass.:
66230.44
Organism:
Homo sapiens (Human)
Description:
P03372
Residue:
595
Sequence:
MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAYEFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPFLQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAKETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQACRLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV
  
Inhibitor
Name:
BDBM300959
Synonyms:
6-((6S,8R)-7-(2,2-difluoroethyl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,3-f]isoquinolin-6-yl)-N-(1-(3-fluoropropyl)azetidin-3-yl)pyridin-3-amine | US10131663, Example 25 | US10590130, Example 25 | US10961241, Example 25
Type:
Small organic molecule
Emp. Form.:
C24H29F3N6
Mol. Mass.:
458.5225
SMILES:
C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(F)F)c1ccc(NC2CN(CCCF)C2)cn1 |r,$;;;;;;;;;;;;;;;;;;;;;;HN;;;;;;;;;;$|
Structure:
Search PDB for entries with ligand similarity: