Reaction Details Report a problem with these data
Target
Estrogen receptor
Ligand
BDBM50238730
Substrate
n/a
Meas. Tech.
ChEMBL_1664056 (CHEMBL4013737)
Ki
1.8±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:
Human
Description:
P03372
Residue:
595
Sequence:
MTMTLHTKASGMALLHQIQGNELEPLNRPQLKIPLERPLGEVYLDSSKPAVYNYPEGAAYEFNAAAAANAQVYGQTGLPYGPGSEAAAFGSNGLGGFPPLNSVSPSPLMLLHPPPQLSPFLQPHGQQVPYYLENEPSGYTVREAGPPAFYRPNSDNRRQGGRERLASTNDKGSMAMESAKETRYCAVCNDYASGYHYGVWSCEGCKAFFKRSIQGHNDYMCPATNQCTIDKNRRKSCQACRLRKCYEVGMMKGGIRKDRRGGRMLKHKRQRDDGEGRGEVGSAGDMRAANLWPSPLMIKRSKKNSLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFLSSTLKSLEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLHAPTSRGGASVEETDQSHLATAGSTSSHSLQKYYITGEAEGFPATV
  
Inhibitor
Name:
BDBM50238730
Synonyms:
CHEMBL4099166
Type:
Small organic molecule
Emp. Form.:
C30H34O3
Mol. Mass.:
442.5892
SMILES:
CCCCOC(=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,(43.4,-9.83,;44.73,-10.6,;46.06,-9.83,;47.4,-10.6,;48.73,-9.83,;50.06,-10.6,;50.06,-12.14,;51.4,-9.83,;52.73,-10.6,;54.07,-9.84,;54.07,-8.29,;55.4,-7.52,;56.73,-8.28,;56.74,-9.83,;55.4,-10.61,;58.06,-7.51,;59.4,-8.27,;59.41,-9.77,;58.21,-11.04,;59.71,-10.62,;61.12,-11.18,;62.12,-9.9,;60.73,-10.25,;62.14,-8.37,;60.74,-7.8,;59.7,-9.03,;58.06,-5.97,;59.39,-5.2,;59.39,-3.66,;58.05,-2.9,;58.04,-1.36,;56.71,-3.68,;56.73,-5.22,)|
Structure:
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