BDBM19986 (2R,6S,7R)-7-(4-hydroxyphenyl)-10-methyl-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-12-ol::A-ring modified benzopyran scaffold, 2a
SMILES: Cc1cc(O)cc2[C@@H]3CCC[C@@H]3[C@@H](Oc12)c1ccc(O)cc1
InChI Key: InChIKey=QWVYYRIOJUYPDZ-GJYPPUQNSA-N
Data: 2 KI
PDB links: 3 PDB IDs contain this monomer as substructures. 3 PDB IDs contain inhibitors having a similarity of 90% to this monomer.
Target/Host (Institution) | Ligand | Target/Host Links | Ligand Links | Trg + Lig Links | Ki nM | ΔG° kcal/mole | IC50 nM | Kd nM | EC50/IC50 nM | koff s-1 | kon M-1s-1 | pH | Temp °C |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Estradiol receptor beta (ERβ) (Homo sapiens (Human)) | BDBM19986 ((2R,6S,7R)-7-(4-hydroxyphenyl)-10-methyl-8-oxatric...) | PDB GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 0.260 | -12.9 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Lilly Research Laboratories | Assay Description The binding affinities were determined by a competitive radiometric binding assay using [3H]estradiol as tracer. The Kd for 3H-estradiol was determin... | Bioorg Med Chem Lett 17: 5082-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.009 BindingDB Entry DOI: 10.7270/Q27S7M2Q | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Estrogen receptor (Homo sapiens (Human)) | BDBM19986 ((2R,6S,7R)-7-(4-hydroxyphenyl)-10-methyl-8-oxatric...) | PDB GoogleScholar AffyNet | PC cid PC sid UniChem Similars | Article PubMed | 2.82 | -11.5 | n/a | n/a | n/a | n/a | n/a | 7.5 | 22 |
Lilly Research Laboratories | Assay Description The binding affinities were determined by a competitive radiometric binding assay using [3H]estradiol as tracer. The Kd for 3H-estradiol was determin... | Bioorg Med Chem Lett 17: 5082-5 (2007) Article DOI: 10.1016/j.bmcl.2007.07.009 BindingDB Entry DOI: 10.7270/Q27S7M2Q | |||||||||||
More data for this Ligand-Target Pair |