Reaction Details Report a problem with these data
Target
Estrogen receptor
Ligand
BDBM368199
Substrate
n/a
Meas. Tech.
ChEMBL_1921879 (CHEMBL4424724)
IC50
0.030000±n/a nM
Citation
 Zhang, B; Kiefer, JR; Blake, RA; Chang, JH; Hartman, S; Ingalla, ER; Kleinheinz, T; Mody, V; Nannini, M; Ortwine, DF; Ran, Y; Sambrone, A; Sampath, D; Vinogradova, M; Zhong, Y; Nwachukwu, JC; Nettles, KW; Lai, T; Liao, J; Zheng, X; Chen, H; Wang, X; Liang, J Unexpected equivalent potency of a constrained chromene enantiomeric pair rationalized by co-crystal structures in complex with estrogen receptor alpha. Bioorg Med Chem Lett 29:905-911 (2019) [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:
BDBM368199
Synonyms:
(S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol | US10227334, Example 3
Type:
Small organic molecule
Emp. Form.:
C28H28FNO4
Mol. Mass.:
461.5246
SMILES:
CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:1|
Structure:
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