Reaction Details  Report a problem with these data
Target
Estrogen receptor beta
Ligand
BDBM50589452
Substrate
n/a
Meas. Tech.
ChEMBL_2193599 (CHEMBL5105959)
IC50
1.3±n/a nM
Citation
 Wetzel, EA; Marks, KJ; Gleason, AA; Brown-Ford, S; Reid, TE; Chaudhury, S; Lindeman, S; Sem, DS; Donaldson, WA Discovery of two novel (4-hydroxyphenyl) substituted polycyclic carbocycles as potent and selective estrogen receptor beta agonists. Bioorg Med Chem Lett 73:0 (2022) [PubMed]  Article
Target
Name:
Estrogen receptor beta
Synonyms:
ER-beta | ESR2 | ESR2_HUMAN | ESTRB | Estradiol receptor beta (ERβ) | Estrogen receptor | Estrogen receptor (ER beta) | Estrogen receptor beta | Estrogen receptor beta (ER beta) | Estrogen receptor beta (ER) | NR3A2 | Nuclear receptor subfamily 3 group A member 2 | estrogen beta
Type:
Protein
Mol. Mass.:
59238.43
Organism:
Homo sapiens (Human)
Description:
Q92731
Residue:
530
Sequence:
MDIKNSPSSLNSPSSYNCSQSILPLEHGSIYIPSSYVDSHHEYPAMTFYSPAVMNYSIPSNVTNLEGGPGRQTTSPNVLWPTPGHLSPLVVHRQLSHLYAEPQKSPWCEARSLEHTLPVNRETLKRKVSGNRCASPVTGPGSKRDAHFCAVCSDYASGYHYGVWSCEGCKAFFKRSIQGHNDYICPATNQCTIDKNRRKSCQACRLRKCYEVGMVKCGSRRERCGYRLVRRQRSADEQLHCAGKAKRSGGHAPRVRELLLDALSPEQLVLTLLEAEPPHVLISRPSAPFTEASMMMSLTKLADKELVHMISWAKKIPGFVELSLFDQVRLLESCWMEVLMMGLMWRSIDHPGKLIFAPDLVLDRDEGKCVEGILEIFDMLLATTSRFRELKLQHKEYLCVKAMILLNSSMYPLVTATQDADSSRKLAHLLNAVTDALVWVIAKSGISSQQQSMRLANLLMLLSHVRHASNKGMEHLLNMKCKNVVPVYDLLLEMLNAHVLRGCKSSITGSECSPAEDSKSKEGSQNPQSQ
  
Inhibitor
Name:
BDBM50589452
Synonyms:
CHEMBL5184751
Type:
Small organic molecule
Emp. Form.:
C17H22O2
Mol. Mass.:
258.3554
SMILES:
OCC12CC3CC(C1)C(C(C3)C2)c1ccc(O)cc1 |TLB:1:2:5:8.9.10,12:8:5:2.3.7,THB:11:9:5:2.3.7,11:2:5:8.9.10,3:4:8:11.2.7,3:2:8:4.5.10,(4.67,4.29,;3.15,4.05,;2.78,2.55,;4.11,1.87,;3.97,.53,;3.05,-.72,;1.63,-.15,;1.81,1.56,;.11,-.41,;1.02,.84,;2.45,.27,;1.15,2.08,;-1.08,-1.38,;-.84,-2.9,;-2.03,-3.87,;-3.47,-3.32,;-4.67,-4.29,;-3.72,-1.81,;-2.53,-.83,)|
Structure:
Search PDB for entries with ligand similarity: