Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 2393   

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))	BDBM19968 ((2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0...) Show SMILES Oc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2[C@@H]2CCC[C@H]12 |r| Show InChI InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.190	-54.9	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM19985 ((2R,4S,6S,7R)-7-(4-hydroxyphenyl)-4-methyl-8-oxatr...) Show SMILES [H][C@@]1(C)C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1 |r| Show InChI InChI=1S/C19H20O3/c1-11-8-15-16-10-14(21)6-7-18(16)22-19(17(15)9-11)12-2-4-13(20)5-3-12/h2-7,10-11,15,17,19-21H,8-9H2,1H3/t11-,15-,17-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	0.310	-53.7	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19983 ((2R,4R,6S,7R)-7-(4-hydroxyphenyl)-4-(trifluorometh...) Show SMILES [H][C@@]1(C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1)C(F)(F)F |r| Show InChI InChI=1S/C19H17F3O3/c20-19(21,22)11-7-14-15-9-13(24)5-6-17(15)25-18(16(14)8-11)10-1-3-12(23)4-2-10/h1-6,9,11,14,16,18,23-24H,7-8H2/t11-,14+,16+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.410	-53.0	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19982 ((2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-8-oxat...) Show SMILES Oc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2[C@@H]2CC(F)(F)C[C@H]12 |r| Show InChI InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.440	-52.9	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM19984 ((2R,4S,6S,7R)-7-(4-hydroxyphenyl)-4-(trifluorometh...) Show SMILES [H][C@]1(C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1)C(F)(F)F |r| Show InChI InChI=1S/C19H17F3O3/c20-19(21,22)11-7-14-15-9-13(24)5-6-17(15)25-18(16(14)8-11)10-1-3-12(23)4-2-10/h1-6,9,11,14,16,18,23-24H,7-8H2/t11-,14-,16-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.700	-51.7	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19968 ((2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0...) Show SMILES Oc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2[C@@H]2CCC[C@H]12 |r| Show InChI InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	2.70	-48.4	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM19985 ((2R,4S,6S,7R)-7-(4-hydroxyphenyl)-4-methyl-8-oxatr...) Show SMILES [H][C@@]1(C)C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1 |r| Show InChI InChI=1S/C19H20O3/c1-11-8-15-16-10-14(21)6-7-18(16)22-19(17(15)9-11)12-2-4-13(20)5-3-12/h2-7,10-11,15,17,19-21H,8-9H2,1H3/t11-,15-,17-,19-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	3.30	-47.9	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19979 ((2R,6S,7R)-12-hydroxy-7-(4-hydroxyphenyl)-8-oxatri...) Show SMILES Oc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2[C@@H]2CC(=O)C[C@H]12 |r| Show InChI InChI=1S/C18H16O4/c19-11-3-1-10(2-4-11)18-16-9-13(21)8-14(16)15-7-12(20)5-6-17(15)22-18/h1-7,14,16,18-20H,8-9H2/t14-,16-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6.92	-46.1	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19983 ((2R,4R,6S,7R)-7-(4-hydroxyphenyl)-4-(trifluorometh...) Show SMILES [H][C@@]1(C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1)C(F)(F)F |r| Show InChI InChI=1S/C19H17F3O3/c20-19(21,22)11-7-14-15-9-13(24)5-6-17(15)25-18(16(14)8-11)10-1-3-12(23)4-2-10/h1-6,9,11,14,16,18,23-24H,7-8H2/t11-,14+,16+,18+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.20	-46.0	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19982 ((2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-8-oxat...) Show SMILES Oc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2[C@@H]2CC(F)(F)C[C@H]12 |r| Show InChI InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	8.30	-45.7	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor beta (Homo sapiens (Human))	BDBM19981 ((1S,9S,10R)-4-hydroxy-9-(4-hydroxyphenyl)-8-oxatri...) Show SMILES Oc1ccc(cc1)[C@H]1Oc2ccc(O)cc2[C@H]2CCC(=O)C[C@@H]12 |r| Show InChI InChI=1S/C19H18O4/c20-12-3-1-11(2-4-12)19-17-10-13(21)5-7-15(17)16-9-14(22)6-8-18(16)23-19/h1-4,6,8-9,15,17,19-20,22H,5,7,10H2/t15-,17-,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	10.2	-45.2	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19984 ((2R,4S,6S,7R)-7-(4-hydroxyphenyl)-4-(trifluorometh...) Show SMILES [H][C@]1(C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1)C(F)(F)F |r| Show InChI InChI=1S/C19H17F3O3/c20-19(21,22)11-7-14-15-9-13(24)5-6-17(15)25-18(16(14)8-11)10-1-3-12(23)4-2-10/h1-6,9,11,14,16,18,23-24H,7-8H2/t11-,14-,16-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	12.4	-44.7	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair
Estrogen receptor beta (Homo sapiens (Human))	BDBM19980 ((1S,9S,10R)-4-hydroxy-9-(4-hydroxyphenyl)-8-oxatri...) Show SMILES Oc1ccc(cc1)[C@H]1Oc2ccc(O)cc2[C@H]2CC(=O)CC[C@@H]12 |r| Show InChI InChI=1S/C19H18O4/c20-12-3-1-11(2-4-12)19-15-7-5-13(21)9-16(15)17-10-14(22)6-8-18(17)23-19/h1-4,6,8,10,15-16,19-20,22H,5,7,9H2/t15-,16+,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	375	-36.3	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19981 ((1S,9S,10R)-4-hydroxy-9-(4-hydroxyphenyl)-8-oxatri...) Show SMILES Oc1ccc(cc1)[C@H]1Oc2ccc(O)cc2[C@H]2CCC(=O)C[C@@H]12 |r| Show InChI InChI=1S/C19H18O4/c20-12-3-1-11(2-4-12)19-17-10-13(21)5-7-15(17)16-9-14(22)6-8-18(16)23-19/h1-4,6,8-9,15,17,19-20,22H,5,7,10H2/t15-,17-,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	410	-36.1	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19979 ((2R,6S,7R)-12-hydroxy-7-(4-hydroxyphenyl)-8-oxatri...) Show SMILES Oc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2[C@@H]2CC(=O)C[C@H]12 |r| Show InChI InChI=1S/C18H16O4/c19-11-3-1-10(2-4-11)18-16-9-13(21)8-14(16)15-7-12(20)5-6-17(15)22-18/h1-7,14,16,18-20H,8-9H2/t14-,16-,18-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	700	-34.8	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM19980 ((1S,9S,10R)-4-hydroxy-9-(4-hydroxyphenyl)-8-oxatri...) Show SMILES Oc1ccc(cc1)[C@H]1Oc2ccc(O)cc2[C@H]2CC(=O)CC[C@@H]12 |r| Show InChI InChI=1S/C19H18O4/c20-12-3-1-11(2-4-12)19-15-7-5-13(21)9-16(15)17-10-14(22)6-8-18(17)23-19/h1-4,6,8,10,15-16,19-20,22H,5,7,9H2/t15-,16+,19-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Patents Similars	Article PubMed	>1.00E+3	>-33.9	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: 4824-8 (2007) Article DOI: 10.1016/j.bmcl.2007.06.052 BindingDB Entry DOI: 10.7270/Q2CJ8BRK
					More data for this Ligand-Target Pair