BDBM50157166 (2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-YL]ETHOXY}PHENYL)-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO-1,4-BENZOXATHIIN-6-OL::(2S,3R)-2-{4-[2-((R)-3,4-Dimethyl-pyrrolidin-1-yl)-ethoxy]-phenyl}-3-(4-hydroxy-phenyl)-2,3-dihydro-benzo[1,4]oxathiin-6-ol::CHEMBL182980

SMILES: C[C@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@@H]1C

InChI Key: InChIKey=COJFASLRENZFLP-UXHLOXSISA-N

Data: 3 IC50

PDB links: 1 PDB ID matches this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50157166   

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
Estrogen receptor (Homo sapiens (Human))	BDBM50157166 ((2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-...) Show SMILES C[C@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@@H]1C Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of bindign to recombinant human estrogen receptor alpha				Bioorg Med Chem Lett 15: 107-13 (2004) Article DOI: 10.1016/j.bmcl.2004.10.036 BindingDB Entry DOI: 10.7270/Q2GM86S0
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50157166 ((2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-...) Show SMILES C[C@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@@H]1C Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University Curated by ChEMBL					Assay Description Inhibition of ERalpha				Bioorg Med Chem Lett 21: 7298-305 (2011) Article DOI: 10.1016/j.bmcl.2011.10.036 BindingDB Entry DOI: 10.7270/Q2XW4K66
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50157166 ((2S,3R)-2-(4-{2-[(3R,4R)-3,4-DIMETHYLPYRROLIDIN-1-...) Show SMILES C[C@H]1CN(CCOc2ccc(cc2)[C@@H]2Oc3ccc(O)cc3S[C@@H]2c2ccc(O)cc2)C[C@@H]1C Show InChI InChI=1S/C28H31NO4S/c1-18-16-29(17-19(18)2)13-14-32-24-10-5-20(6-11-24)27-28(21-3-7-22(30)8-4-21)34-26-15-23(31)9-12-25(26)33-27/h3-12,15,18-19,27-28,30-31H,13-14,16-17H2,1-2H3/t18-,19-,27-,28+/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of binding to recombinant human estrogen receptor beta				Bioorg Med Chem Lett 15: 107-13 (2004) Article DOI: 10.1016/j.bmcl.2004.10.036 BindingDB Entry DOI: 10.7270/Q2GM86S0
					More data for this Ligand-Target Pair