Reaction Details Report a problem with these data
Target
Estrogen receptor
Ligand
BDBM50238738
Substrate
n/a
Meas. Tech.
ChEMBL_1664056 (CHEMBL4013737)
Ki
0.430000±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:
BDBM50238738
Synonyms:
CHEMBL4060817
Type:
Small organic molecule
Emp. Form.:
C27H28O3
Mol. Mass.:
400.5094
SMILES:
COC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:12:13:15:19.17.18,THB:17:16:13:19.18.20,17:18:15.16.22:13,20:18:15:22.21.13,20:21:15:19.17.18,(24.09,-23.74,;25.42,-22.97,;26.76,-23.74,;26.75,-25.28,;28.09,-22.97,;29.42,-23.74,;30.76,-22.97,;30.76,-21.43,;32.09,-20.66,;33.42,-21.42,;33.43,-22.97,;32.09,-23.74,;34.76,-20.65,;36.09,-21.41,;36.1,-22.9,;34.9,-24.17,;36.4,-23.76,;37.81,-24.32,;38.82,-23.04,;37.42,-23.39,;38.84,-21.51,;37.43,-20.94,;36.39,-22.17,;34.75,-19.11,;36.08,-18.34,;36.08,-16.8,;34.74,-16.04,;34.73,-14.5,;33.41,-16.82,;33.42,-18.36,)|
Structure:
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