Compile Data Set for Download or QSAR

Found 12 hits Enz. Inhib. hit(s) with all data for entry = 50033501   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Estrogen receptor beta (Homo sapiens (Human))	BDBM50346462 ((E)-2-chloro-4,4'-dihydroxybiphenyl-3-carbaldehyde...) Show SMILES Oc1ccc(cc1)-c1ccc(O)c(CN=O)c1Cl Show InChI InChI=1S/C13H10ClNO3/c14-13-10(8-1-3-9(16)4-2-8)5-6-12(17)11(13)7-15-18/h1-6,16-17H,7H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.380	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Displacement of [3H]estradiol from human full-length ERbeta receptor by competitive radiometric binding assay				Eur J Med Chem 46: 2453-62 (2011) Article DOI: 10.1016/j.ejmech.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZC8362
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50346463 ((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...) Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem	Article PubMed	0.570	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Displacement of [3H]estradiol from human full-length ERbeta receptor by competitive radiometric binding assay				Eur J Med Chem 46: 2453-62 (2011) Article DOI: 10.1016/j.ejmech.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZC8362
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50346462 ((E)-2-chloro-4,4'-dihydroxybiphenyl-3-carbaldehyde...) Show SMILES Oc1ccc(cc1)-c1ccc(O)c(CN=O)c1Cl Show InChI InChI=1S/C13H10ClNO3/c14-13-10(8-1-3-9(16)4-2-8)5-6-12(17)11(13)7-15-18/h1-6,16-17H,7H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.580	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Agonist activity at human full-length ERalpha receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional ac...				Eur J Med Chem 46: 2453-62 (2011) Article DOI: 10.1016/j.ejmech.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZC8362
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity to human full-length ERbeta receptor				Eur J Med Chem 46: 2453-62 (2011) Article DOI: 10.1016/j.ejmech.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZC8362
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	0.720	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Agonist activity at human full-length ERbeta receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional act...				Eur J Med Chem 46: 2453-62 (2011) Article DOI: 10.1016/j.ejmech.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZC8362
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM50346464 ((E)-6-Hydroxy-2,3-bis-(4-hydroxyphenyl)benzaldehyd...) Show SMILES Oc1ccc(cc1)-c1ccc(O)c(CN=O)c1-c1ccc(O)cc1 Show InChI InChI=1S/C19H15NO4/c21-14-5-1-12(2-6-14)16-9-10-18(23)17(11-20-24)19(16)13-3-7-15(22)8-4-13/h1-10,21-23H,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.5	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Agonist activity at human full-length ERbeta receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional act...				Eur J Med Chem 46: 2453-62 (2011) Article DOI: 10.1016/j.ejmech.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZC8362
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50346462 ((E)-2-chloro-4,4'-dihydroxybiphenyl-3-carbaldehyde...) Show SMILES Oc1ccc(cc1)-c1ccc(O)c(CN=O)c1Cl Show InChI InChI=1S/C13H10ClNO3/c14-13-10(8-1-3-9(16)4-2-8)5-6-12(17)11(13)7-15-18/h1-6,16-17H,7H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	0.230	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Agonist activity at human full-length ERbeta receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional act...				Eur J Med Chem 46: 2453-62 (2011) Article DOI: 10.1016/j.ejmech.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZC8362
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM50346463 ((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...) Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	1.30	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Agonist activity at human full-length ERbeta receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional act...				Eur J Med Chem 46: 2453-62 (2011) Article DOI: 10.1016/j.ejmech.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZC8362
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Binding affinity to human full-length ERalpha receptor				Eur J Med Chem 46: 2453-62 (2011) Article DOI: 10.1016/j.ejmech.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZC8362
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50346464 ((E)-6-Hydroxy-2,3-bis-(4-hydroxyphenyl)benzaldehyd...) Show SMILES Oc1ccc(cc1)-c1ccc(O)c(CN=O)c1-c1ccc(O)cc1 Show InChI InChI=1S/C19H15NO4/c21-14-5-1-12(2-6-14)16-9-10-18(23)17(11-20-24)19(16)13-3-7-15(22)8-4-13/h1-10,21-23H,11H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	n/a	n/a	0.300	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Agonist activity at human full-length ERalpha receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional ac...				Eur J Med Chem 46: 2453-62 (2011) Article DOI: 10.1016/j.ejmech.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZC8362
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM17292 ((1S,10R,11S,14S,15S)-15-methyltetracyclo[8.7.0.0^{...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3CC[C@@]21[H] Show InChI InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	n/a	n/a	0.0900	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Agonist activity at human full-length ERalpha receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional ac...				Eur J Med Chem 46: 2453-62 (2011) Article DOI: 10.1016/j.ejmech.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZC8362
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50346463 ((E)-2-chloro-3'-fluoro-4,4'-dihydroxybiphenyl-3-ca...) Show SMILES Oc1ccc(cc1F)-c1ccc(O)c(CN=O)c1Cl Show InChI InChI=1S/C13H9ClFNO3/c14-13-8(2-4-11(17)9(13)6-16-19)7-1-3-12(18)10(15)5-7/h1-5,17-18H,6H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid UniChem	Article PubMed	n/a	n/a	n/a	n/a	8.40	n/a	n/a	n/a	n/a
Universit£ di Pisa Curated by ChEMBL					Assay Description Agonist activity at human full-length ERalpha receptor expressed in human HEC1 cells co-expressing (ERE)2-pS2-luc gene assessed as transcriptional ac...				Eur J Med Chem 46: 2453-62 (2011) Article DOI: 10.1016/j.ejmech.2011.03.030 BindingDB Entry DOI: 10.7270/Q2ZC8362
					More data for this Ligand-Target Pair