Reaction Details Report a problem with these data
Target
Estrogen receptor
Ligand
BDBM50238721
Substrate
n/a
Meas. Tech.
ChEMBL_1664056 (CHEMBL4013737)
Ki
1.1±n/a nM
Citation
 Min, J; Guillen, VS; Sharma, A; Zhao, Y; Ziegler, Y; Gong, P; Mayne, CG; Srinivasan, S; Kim, SH; Carlson, KE; Nettles, KW; Katzenellenbogen, BS; Katzenellenbogen, JA Adamantyl Antiestrogens with Novel Side Chains Reveal a Spectrum of Activities in Suppressing Estrogen Receptor Mediated Activities in Breast Cancer Cells. J Med Chem 60:6321-6336 (2017) [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:
BDBM50238721
Synonyms:
CHEMBL4071436
Type:
Small organic molecule
Emp. Form.:
C29H33NO2
Mol. Mass.:
427.5778
SMILES:
CCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:14:15:17:21.19.20,THB:19:18:15:21.20.22,19:20:17.18.24:15,22:20:17:24.23.15,22:23:17:21.19.20,(26.38,-40.99,;27.71,-40.23,;29.04,-41,;30.38,-40.24,;31.71,-41.01,;31.7,-42.55,;33.05,-40.24,;34.38,-41.02,;35.72,-40.25,;35.72,-38.7,;37.05,-37.93,;38.38,-38.7,;38.39,-40.25,;37.05,-41.02,;39.72,-37.92,;41.05,-38.69,;41.06,-40.18,;39.86,-41.45,;41.36,-41.03,;42.77,-41.59,;43.78,-40.31,;42.38,-40.66,;43.8,-38.79,;42.39,-38.21,;41.35,-39.44,;39.71,-36.38,;41.04,-35.61,;41.04,-34.08,;39.7,-33.31,;39.69,-31.77,;38.37,-34.09,;38.38,-35.63,)|
Structure:
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