Reaction Details Report a problem with these data
Target
Estrogen receptor
Ligand
BDBM50520579
Substrate
n/a
Meas. Tech.
ChEMBL_1880797 (CHEMBL4382191)
IC50
0.500000±n/a nM
Citation
 Kargbo, RB Selective Estrogen Receptor Degraders for the Potential Treatment of Cancer. ACS Med Chem Lett 11:412-413 (2020) [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:
BDBM50520579
Synonyms:
CHEMBL4212746
Type:
Small organic molecule
Emp. Form.:
C43H51N3O5
Mol. Mass.:
689.8821
SMILES:
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCOc1ccc(cc1)C(=C1C2CC3CC(C2)CC1C3)c1ccc(O)cc1 |r,wU:8.7,TLB:33:34:36:40.38.39,THB:38:37:34:40.39.41,38:39:36.37.43:34,41:39:36:43.42.34,41:42:36:40.38.39,(86.82,-.07,;86.83,-1.61,;88.17,-2.37,;88.16,-.82,;85.5,-2.38,;85.5,-3.92,;86.84,-4.69,;84.17,-4.7,;84.17,-6.24,;85.51,-7,;85.52,-8.54,;84.28,-9.45,;84.76,-10.92,;86.29,-10.91,;87.33,-12.05,;88.83,-11.72,;89.3,-10.25,;88.26,-9.12,;86.77,-9.45,;82.84,-7.01,;82.85,-8.55,;81.51,-6.24,;80.18,-7.02,;78.84,-6.25,;77.51,-7.03,;76.17,-6.26,;74.84,-7.03,;74.85,-8.57,;76.18,-9.34,;76.18,-10.88,;74.85,-11.65,;73.52,-10.89,;73.51,-9.35,;74.85,-13.19,;76.19,-13.96,;76.2,-15.46,;75,-16.74,;76.5,-16.33,;77.92,-16.88,;78.93,-15.6,;77.52,-15.94,;78.95,-14.06,;77.53,-13.49,;76.5,-14.73,;73.52,-13.96,;72.18,-13.19,;70.85,-13.96,;70.85,-15.51,;69.52,-16.28,;72.2,-16.27,;73.52,-15.5,)|
Structure:
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