Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 1 entry = 2485   

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 (Homo sapiens (Human))	BDBM368199 ((S)-2-(4-(2-(3-(fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:1| Show InChI InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona at Tucson					Assay Description MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension...				J Med Chem 49: 2868-75 (2006) BindingDB Entry DOI: 10.7270/Q2PN97Z7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM368203 (US10227334, Example (S)-3-(3-Hydroxyphenyl)-4-meth...) Show SMILES C[C@@H](COc1ccc(cc1)[C@@H]1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@@H](C)C1 |c:22| Show InChI InChI=1S/C30H33NO4/c1-19-13-14-31(17-19)20(2)18-34-26-10-7-22(8-11-26)30-29(23-5-4-6-24(32)15-23)21(3)27-16-25(33)9-12-28(27)35-30/h4-12,15-16,19-20,30,32-33H,13-14,17-18H2,1-3H3/t19-,20+,30+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.130	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona at Tucson					Assay Description MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension...				J Med Chem 49: 2868-75 (2006) BindingDB Entry DOI: 10.7270/Q2PN97Z7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM368197 ((-)-2-(4-(2-(3-(Fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES CC1=C(C(Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |t:1| Show InChI InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB US Patent	n/a	n/a	0.210	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona at Tucson					Assay Description MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension...				J Med Chem 49: 2868-75 (2006) BindingDB Entry DOI: 10.7270/Q2PN97Z7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50169743 ((13S,17S)-13-Methyl-7-[9-(4,4,5,5,5-pentafluoro-pe...) Show SMILES C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)Cc1cc(O)ccc31 |r| Show InChI InChI=1S/C32H47F5O3S/c1-30-17-15-26-25-12-11-24(38)21-23(25)20-22(29(26)27(30)13-14-28(30)39)10-7-5-3-2-4-6-8-18-41(40)19-9-16-31(33,34)32(35,36)37/h11-12,21-22,26-29,38-39H,2-10,13-20H2,1H3/t22-,26-,27+,28+,29-,30+,41?/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Patents Similars	US Patent	n/a	n/a	0.570	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona at Tucson					Assay Description MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension...				J Med Chem 49: 2868-75 (2006) BindingDB Entry DOI: 10.7270/Q2PN97Z7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM368198 ((R)-2-(4-(2-(3-(Fluoromethyl)azetidin-1-yl)ethoxy)...) Show SMILES CC1=C([C@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:1| Show InChI InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	US Patent	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona at Tucson					Assay Description MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension...				J Med Chem 49: 2868-75 (2006) BindingDB Entry DOI: 10.7270/Q2PN97Z7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM368202 (US10227334, Example 2-(4-((S)-2-(azetidin-1-yl)pro...) Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CCC1 |c:22| Show InChI InChI=1S/C28H29NO4/c1-18(29-13-4-14-29)17-32-24-10-7-20(8-11-24)28-27(21-5-3-6-22(30)15-21)19(2)25-16-23(31)9-12-26(25)33-28/h3,5-12,15-16,18,28,30-31H,4,13-14,17H2,1-2H3/t18-,28?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	100	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona at Tucson					Assay Description MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension...				J Med Chem 49: 2868-75 (2006) BindingDB Entry DOI: 10.7270/Q2PN97Z7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM368201 (US10227334, Example 2-(4-((S)-2-((R)-3-fluoropyrro...) Show SMILES C[C@@H](COc1ccc(cc1)C1Oc2ccc(O)cc2C(C)=C1c1cccc(O)c1)N1CC[C@@H](F)C1 |c:22| Show InChI InChI=1S/C29H30FNO4/c1-18(31-13-12-22(30)16-31)17-34-25-9-6-20(7-10-25)29-28(21-4-3-5-23(32)14-21)19(2)26-15-24(33)8-11-27(26)35-29/h3-11,14-15,18,22,29,32-33H,12-13,16-17H2,1-2H3/t18-,22+,29?/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona at Tucson					Assay Description MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension...				J Med Chem 49: 2868-75 (2006) BindingDB Entry DOI: 10.7270/Q2PN97Z7
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM368200 (3-(3-Hydroxyphenyl)-4-methyl-2-(4-(2-(3-methylazet...) Show SMILES CC1CN(CCOc2ccc(cc2)C2Oc3ccc(O)cc3C(C)=C2c2cccc(O)c2)C1 |c:25| Show InChI InChI=1S/C28H29NO4/c1-18-16-29(17-18)12-13-32-24-9-6-20(7-10-24)28-27(21-4-3-5-22(30)14-21)19(2)25-15-23(31)8-11-26(25)33-28/h3-11,14-15,18,28,30-31H,12-13,16-17H2,1-2H3	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	200	n/a	n/a	n/a	n/a	n/a	n/a
University of Arizona at Tucson					Assay Description MCF-7 cells were adjusted to a concentration of 40,000 cells per mL in RPMI containing 10% FBS and 20 mM HEPES. 16 microliters of the cell suspension...				J Med Chem 49: 2868-75 (2006) BindingDB Entry DOI: 10.7270/Q2PN97Z7
					More data for this Ligand-Target Pair