Reaction Details Report a problem with these data
Target
Estrogen receptor
Ligand
BDBM50238715
Substrate
n/a
Meas. Tech.
ChEBML_1664056
Ki
0.710000±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:
BDBM50238715
Synonyms:
CHEMBL4098470
Type:
Small organic molecule
Emp. Form.:
C30H35NO2
Mol. Mass.:
441.6044
SMILES:
CCCCNC(=O)\C=C\c1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |TLB:15:16:18:22.20.21,THB:20:19:16:22.21.23,20:21:18.19.25:16,23:21:18:25.24.16,23:24:18:22.20.21,(51.08,-9.16,;52.42,-9.94,;53.75,-9.17,;55.08,-9.95,;56.42,-9.18,;57.75,-9.96,;57.74,-11.5,;59.09,-9.19,;60.42,-9.96,;61.76,-9.19,;61.76,-7.65,;63.09,-6.88,;64.42,-7.64,;64.43,-9.19,;63.09,-9.96,;65.76,-6.86,;67.09,-7.63,;67.1,-9.12,;65.9,-10.39,;67.4,-9.98,;68.81,-10.53,;69.82,-9.26,;68.42,-9.6,;69.84,-7.73,;68.43,-7.16,;67.39,-8.39,;65.75,-5.32,;67.08,-4.56,;67.08,-3.02,;65.74,-2.25,;65.73,-.71,;64.41,-3.04,;64.42,-4.57,)|
Structure:
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