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Target
Estrogen receptor
Ligand
BDBM50582045
Substrate
n/a
Meas. Tech.
ChEMBL_2152980 (CHEMBL5037527)
IC50
223±n/a nM
Citation
 Caciolla, J; Martini, S; Spinello, A; Pavlin, M; Turrini, E; Simonelli, F; Belluti, F; Rampa, A; Bisi, A; Fimognari, C; Zaffaroni, N; Gobbi, S; Magistrato, A Balanced dual acting compounds targeting aromatase and estrogen receptor ? as an emerging therapeutic opportunity to counteract estrogen responsive breast cancer. Eur J Med Chem 224:0 (2021) [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:
BDBM50582045
Synonyms:
CHEMBL5082681
Type:
Small organic molecule
Emp. Form.:
C18H16N2O2
Mol. Mass.:
292.3318
SMILES:
CC(=C(c1ccc(O)cc1)c1ccc(O)cc1)c1c[nH]cn1 |(61.39,-8.48,;60.06,-7.72,;60.06,-6.18,;58.72,-5.41,;57.38,-6.18,;56.05,-5.41,;56.05,-3.87,;54.72,-3.1,;57.38,-3.09,;58.72,-3.86,;61.39,-5.4,;62.72,-6.17,;64.05,-5.4,;64.05,-3.86,;65.38,-3.09,;62.7,-3.09,;61.38,-3.87,;58.73,-8.49,;57.32,-7.86,;56.3,-9.01,;57.07,-10.34,;58.57,-10.02,)|
Structure:
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