Reaction Details  Report a problem with these data
Target
Estrogen receptor
Ligand
BDBM50574413
Substrate
n/a
Meas. Tech.
ChEMBL_2122404 (CHEMBL4831637)
IC50
14±n/a nM
Citation
 Disch, JS; Duffy, JM; Lee, ECY; Gikunju, D; Chan, B; Levin, B; Monteiro, MI; Talcott, SA; Lau, AC; Zhou, F; Kozhushnyan, A; Westlund, NE; Mullins, PB; Yu, Y; von Rechenberg, M; Zhang, J; Arnautova, YA; Liu, Y; Zhang, Y; McRiner, AJ; Keefe, AD; Kohlmann, A; Clark, MA; Cuozzo, JW; Huguet, C; Arora, S Bispecific Estrogen Receptor ? Degraders Incorporating Novel Binders Identified Using DNA-Encoded Chemical Library Screening. J Med Chem 64:5049-5066 (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:
BDBM50574413
Synonyms:
CHEMBL4873959
Type:
Small organic molecule
Emp. Form.:
C55H61FN8O9S
Mol. Mass.:
1029.184
SMILES:
Cc1ncsc1-c1ccc(CNC(=O)N2C[C@H](O)CC2C(=O)[C@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCc2cn(CCOc3ccc(Cn4c(c(C)c5cc(O)ccc45)-c4ccc(O)cc4)cc3)nn2)c1 |r|
Structure:
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