Reaction Details Report a problem with these data
Target
Estrogen receptor
Ligand
BDBM299118
Substrate
n/a
Meas. Tech.
ERalpha binding assay
IC50
2.00±n/a nM
Citation
 Yang, B; Varnes, JG; Scott, JS; Moss, TA; O Donovan, DH; Nissink, JW; Hughes, SJ; Barlaam, BC Chemical compounds US Patent  US10125135 Publication Date 11/13/2018 
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:
BDBM299118
Synonyms:
(6S,8R)-7-(2,2-difluoroethyl)-6-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)-2-methoxyphenyl)-8-methyl-6,7,8,9-tetrahydro-3H-pyrazolo[4,3-f]isoquinoline | US10125135, Example 7
Type:
Small organic molecule
Emp. Form.:
C26H31F3N4O2
Mol. Mass.:
488.5451
SMILES:
COc1cc(OCCN2CC(CF)C2)ccc1[C@H]1N(CC(F)F)[C@H](C)Cc2c1ccc1[nH]ncc21 |r|
Structure:
Search PDB for entries with ligand similarity: