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BDBM19987 (2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(9),10,12-trien-12-ol::A-ring modified benzopyran scaffold, 2b::BMCL175563 Compound 2a
SMILES: COCc1cc(O)cc2[C@@H]3CCC[C@@H]3[C@@H](Oc12)c1ccc(O)cc1
InChI Key: InChIKey=RHQLNMNKTIOREN-AOIWGVFYSA-N
Data: 4 KI
PDB links: 2 PDB IDs match this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains 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)) | BDBM19987 ((2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet  | DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 0.280 | -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 |  3D Structure (crystal) | ||||||||||||
| Estradiol receptor beta (ERβ) (Homo sapiens (Human)) | BDBM19987 ((2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 0.280 | -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: 5563-6 (2007) Article DOI: 10.1016/j.bmcl.2007.08.009 BindingDB Entry DOI: 10.7270/Q2416VB9 | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
| Estrogen receptor (Homo sapiens (Human)) | BDBM19987 ((2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 11 | -10.7 | 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 | 3D Structure (crystal) | ||||||||||||
| Estrogen receptor (Homo sapiens (Human)) | BDBM19987 ((2R,6S,7R)-7-(4-hydroxyphenyl)-10-(methoxymethyl)-...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | DrugBank MMDB PC cid PC sid PDB UniChem Patents Similars | PDB Article PubMed | 11.9 | -10.7 | 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: 5563-6 (2007) Article DOI: 10.1016/j.bmcl.2007.08.009 BindingDB Entry DOI: 10.7270/Q2416VB9 | |||||||||||
| More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
