Compile Data Set for Download or QSAR

Found 595 hits with Last Name = 'hartman' and Initial = 'sj'   

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
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM113220 (US8633206, 139) Show SMILES COCCOC1CCCN(C1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:18.22,wD:15.15,(8,-2.69,;6.67,-1.92,;6.67,-.38,;5.33,.39,;5.33,1.93,;4,2.69,;4,4.23,;2.67,5,;1.33,4.23,;1.33,2.69,;2.67,1.93,;,1.93,;-.77,.59,;.77,.59,;-1.33,2.69,;-2.67,1.93,;-4,2.69,;-5.33,1.93,;-5.33,.38,;-4,-.38,;-2.67,.38,;-6.67,-.38,;-8,.38,;-6.67,-1.93,;-8,-2.69,;-8,-4.23,;-6.67,-5,;-5.33,-4.23,;-3.87,-4.71,;-2.96,-3.47,;-3.87,-2.22,;-5.33,-2.69,)| Show InChI InChI=1S/C22H35N5O4S/c1-26(22-20-9-10-23-21(20)24-16-25-22)18-7-5-17(6-8-18)15-32(28,29)27-11-3-4-19(14-27)31-13-12-30-2/h9-10,16-19H,3-8,11-15H2,1-2H3,(H,23,24,25)/t17-,18-,19?	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.00125	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM113219 (US8633206, 138) Show SMILES CC(C)COC1CCCN(C1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:18.22,wD:15.15,(7.27,-1.5,;6.87,-.01,;7.96,1.08,;5.38,.39,;5.38,1.93,;4.05,2.69,;4.05,4.23,;2.71,5,;1.38,4.23,;1.38,2.69,;2.71,1.93,;.05,1.93,;-.72,.59,;.82,.59,;-1.29,2.69,;-2.62,1.93,;-3.96,2.69,;-5.29,1.93,;-5.29,.38,;-3.96,-.38,;-2.62,.38,;-6.62,-.38,;-7.96,.38,;-6.62,-1.93,;-7.96,-2.69,;-7.96,-4.23,;-6.62,-5,;-5.29,-4.23,;-3.82,-4.71,;-2.92,-3.47,;-3.82,-2.22,;-5.29,-2.69,)| Show InChI InChI=1S/C23H37N5O3S/c1-17(2)14-31-20-5-4-12-28(13-20)32(29,30)15-18-6-8-19(9-7-18)27(3)23-21-10-11-24-22(21)25-16-26-23/h10-11,16-20H,4-9,12-15H2,1-3H3,(H,24,25,26)/t18-,19-,20?	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.00133	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM113216 (US8633206, 135) Show SMILES C[C@H]1CN(C[C@@H]1CO)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:15.19,5.6,wD:12.12,1.0,(4.56,5.52,;3.79,4.19,;2.33,3.72,;2.33,2.18,;3.79,1.7,;4.7,2.95,;6.24,2.95,;7.01,1.61,;.99,1.41,;.22,.07,;1.76,.07,;-.34,2.18,;-1.67,1.41,;-3.01,2.18,;-4.34,1.41,;-4.34,-.13,;-3.01,-.9,;-1.67,-.13,;-5.67,-.9,;-7.01,-.13,;-5.67,-2.44,;-7.01,-3.21,;-7.01,-4.75,;-5.67,-5.52,;-4.34,-4.75,;-2.88,-5.23,;-1.97,-3.98,;-2.88,-2.74,;-4.34,-3.21,)| Show InChI InChI=1S/C20H31N5O3S/c1-14-9-25(10-16(14)11-26)29(27,28)12-15-3-5-17(6-4-15)24(2)20-18-7-8-21-19(18)22-13-23-20/h7-8,13-17,26H,3-6,9-12H2,1-2H3,(H,21,22,23)/t14-,15-,16+,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.00199	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM113220 (US8633206, 139) Show SMILES COCCOC1CCCN(C1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:18.22,wD:15.15,(8,-2.69,;6.67,-1.92,;6.67,-.38,;5.33,.39,;5.33,1.93,;4,2.69,;4,4.23,;2.67,5,;1.33,4.23,;1.33,2.69,;2.67,1.93,;,1.93,;-.77,.59,;.77,.59,;-1.33,2.69,;-2.67,1.93,;-4,2.69,;-5.33,1.93,;-5.33,.38,;-4,-.38,;-2.67,.38,;-6.67,-.38,;-8,.38,;-6.67,-1.93,;-8,-2.69,;-8,-4.23,;-6.67,-5,;-5.33,-4.23,;-3.87,-4.71,;-2.96,-3.47,;-3.87,-2.22,;-5.33,-2.69,)| Show InChI InChI=1S/C22H35N5O4S/c1-26(22-20-9-10-23-21(20)24-16-25-22)18-7-5-17(6-8-18)15-32(28,29)27-11-3-4-19(14-27)31-13-12-30-2/h9-10,16-19H,3-8,11-15H2,1-2H3,(H,23,24,25)/t17-,18-,19?	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.00405	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM113214 (US8633206, 133) Show SMILES C[C@@H]1C[C@@H](CS(=O)(=O)N2CC[C@H](CO)C2)CC[C@@H]1N(C)c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C20H33N5O3S/c1-14-9-15(12-29(27,28)25-8-6-16(10-25)11-26)3-4-18(14)24(2)20-17-5-7-21-19(17)22-13-23-20/h5,7,13-16,18,26,29H,3-4,6,8-12H2,1-2H3,(H,27,28)(H,21,22,23)/t14-,15+,16+,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.00508	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM113219 (US8633206, 138) Show SMILES CC(C)COC1CCCN(C1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:18.22,wD:15.15,(7.27,-1.5,;6.87,-.01,;7.96,1.08,;5.38,.39,;5.38,1.93,;4.05,2.69,;4.05,4.23,;2.71,5,;1.38,4.23,;1.38,2.69,;2.71,1.93,;.05,1.93,;-.72,.59,;.82,.59,;-1.29,2.69,;-2.62,1.93,;-3.96,2.69,;-5.29,1.93,;-5.29,.38,;-3.96,-.38,;-2.62,.38,;-6.62,-.38,;-7.96,.38,;-6.62,-1.93,;-7.96,-2.69,;-7.96,-4.23,;-6.62,-5,;-5.29,-4.23,;-3.82,-4.71,;-2.92,-3.47,;-3.82,-2.22,;-5.29,-2.69,)| Show InChI InChI=1S/C23H37N5O3S/c1-17(2)14-31-20-5-4-12-28(13-20)32(29,30)15-18-6-8-19(9-7-18)27(3)23-21-10-11-24-22(21)25-16-26-23/h10-11,16-20H,4-9,12-15H2,1-3H3,(H,24,25,26)/t18-,19-,20?	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.00767	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM113218 (US8633206, 137) Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CCC(C)(O)C2)CC1)c1ncnc2[nH]ccc12 |r,wU:2.1,wD:5.5,(-6.62,.49,;-5.29,-.28,;-3.96,.49,;-3.96,2.03,;-2.62,2.8,;-1.29,2.03,;.05,2.8,;1.38,2.03,;.61,.69,;2.15,.69,;2.71,2.8,;2.71,4.34,;4.18,4.81,;5.08,3.57,;5.85,4.9,;6.62,3.57,;4.18,2.32,;-1.29,.49,;-2.62,-.28,;-5.29,-1.82,;-6.62,-2.59,;-6.62,-4.13,;-5.29,-4.9,;-3.96,-4.13,;-2.49,-4.61,;-1.59,-3.36,;-2.49,-2.12,;-3.96,-2.59,)| Show InChI InChI=1S/C19H29N5O3S/c1-19(25)8-10-24(12-19)28(26,27)11-14-3-5-15(6-4-14)23(2)18-16-7-9-20-17(16)21-13-22-18/h7,9,13-15,25H,3-6,8,10-12H2,1-2H3,(H,20,21,22)/t14-,15-,19?	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.00777	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50523039 (CHEMBL4591338) Show SMILES Oc1cccc(c1)C1=C(Cl)c2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC(CF)C2)cc1 |r,c:8| Show InChI InChI=1S/C27H25ClFNO4/c28-26-23-13-21(32)6-9-24(23)34-27(25(26)19-2-1-3-20(31)12-19)18-4-7-22(8-5-18)33-11-10-30-15-17(14-29)16-30/h1-9,12-13,17,27,31-32H,10-11,14-16H2/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0100	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis				Bioorg Med Chem Lett 29: 2090-2093 (2019) Article DOI: 10.1016/j.bmcl.2019.07.013 BindingDB Entry DOI: 10.7270/Q2ZK5M3V
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM113216 (US8633206, 135) Show SMILES C[C@H]1CN(C[C@@H]1CO)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:15.19,5.6,wD:12.12,1.0,(4.56,5.52,;3.79,4.19,;2.33,3.72,;2.33,2.18,;3.79,1.7,;4.7,2.95,;6.24,2.95,;7.01,1.61,;.99,1.41,;.22,.07,;1.76,.07,;-.34,2.18,;-1.67,1.41,;-3.01,2.18,;-4.34,1.41,;-4.34,-.13,;-3.01,-.9,;-1.67,-.13,;-5.67,-.9,;-7.01,-.13,;-5.67,-2.44,;-7.01,-3.21,;-7.01,-4.75,;-5.67,-5.52,;-4.34,-4.75,;-2.88,-5.23,;-1.97,-3.98,;-2.88,-2.74,;-4.34,-3.21,)| Show InChI InChI=1S/C20H31N5O3S/c1-14-9-25(10-16(14)11-26)29(27,28)12-15-3-5-17(6-4-15)24(2)20-18-7-8-21-19(18)22-13-23-20/h7-8,13-17,26H,3-6,9-12H2,1-2H3,(H,21,22,23)/t14-,15-,16+,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0165	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM113214 (US8633206, 133) Show SMILES C[C@@H]1C[C@@H](CS(=O)(=O)N2CC[C@H](CO)C2)CC[C@@H]1N(C)c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C20H33N5O3S/c1-14-9-15(12-29(27,28)25-8-6-16(10-25)11-26)3-4-18(14)24(2)20-17-5-7-21-19(17)22-13-23-20/h5,7,13-16,18,26,29H,3-4,6,8-12H2,1-2H3,(H,27,28)(H,21,22,23)/t14-,15+,16+,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0199	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM113215 (US8633206, 134) Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](C2)OC(=O)C(C)(C)C)CC1)c1ncnc2[nH]ccc12 |r,wU:2.1,14.16,wD:5.5,(-8.67,.38,;-7.34,-.38,;-6,.38,;-6,1.93,;-4.67,2.69,;-3.33,1.93,;-2,2.69,;-.67,1.93,;-2,1.15,;-.67,.38,;.67,2.69,;.67,4.23,;2,5,;3.33,4.23,;3.33,2.69,;2,1.93,;4.67,1.93,;6,2.69,;6,4.23,;7.34,1.93,;8.67,2.69,;7.34,.38,;8.67,1.15,;-3.33,.38,;-4.67,-.38,;-7.34,-1.93,;-8.67,-2.69,;-8.67,-4.23,;-7.34,-5,;-6,-4.23,;-4.54,-4.71,;-3.63,-3.47,;-4.54,-2.22,;-6,-2.69,)| Show InChI InChI=1S/C24H37N5O4S/c1-24(2,3)23(30)33-19-6-5-13-29(14-19)34(31,32)15-17-7-9-18(10-8-17)28(4)22-20-11-12-25-21(20)26-16-27-22/h11-12,16-19H,5-10,13-15H2,1-4H3,(H,25,26,27)/t17-,18-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0227	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM113221 (US8633206, 140) Show SMILES CCOP(=O)(OCC)O[C@@H]1CCCN(C1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:22.26,9.8,wD:19.19,(9.44,2.7,;8.11,1.93,;6.77,2.7,;5.23,2.7,;5.23,4.24,;6,1.36,;7.34,.59,;8.67,1.36,;3.9,1.93,;2.56,2.69,;2.56,4.23,;1.23,5,;-.1,4.23,;-.1,2.69,;1.23,1.93,;-1.44,1.93,;-2.21,.59,;-.67,.59,;-2.77,2.69,;-4.1,1.93,;-5.44,2.69,;-6.77,1.93,;-6.77,.38,;-5.44,-.38,;-4.1,.38,;-8.11,-.38,;-9.44,.38,;-8.11,-1.93,;-9.44,-2.69,;-9.44,-4.23,;-8.11,-5,;-6.77,-4.23,;-5.31,-4.71,;-4.4,-3.47,;-5.31,-2.22,;-6.77,-2.69,)| Show InChI InChI=1S/C23H38N5O6PS/c1-4-32-35(29,33-5-2)34-20-7-6-14-28(15-20)36(30,31)16-18-8-10-19(11-9-18)27(3)23-21-12-13-24-22(21)25-17-26-23/h12-13,17-20H,4-11,14-16H2,1-3H3,(H,24,25,26)/t18-,19-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0235	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM113217 (US8633206, 136) Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CCN(C)CC2)CC1)c1ncnc2[nH]ccc12 |r,wU:2.1,wD:5.5,(-6.67,.38,;-5.33,-.38,;-4,.38,;-4,1.93,;-2.67,2.69,;-1.33,1.93,;,2.69,;1.33,1.93,;.56,.59,;2.1,.59,;2.67,2.69,;4,1.93,;5.33,2.69,;5.33,4.23,;6.67,5,;4,5,;2.67,4.23,;-1.33,.38,;-2.67,-.38,;-5.33,-1.93,;-6.67,-2.69,;-6.67,-4.23,;-5.33,-5,;-4,-4.23,;-2.54,-4.71,;-1.63,-3.47,;-2.54,-2.22,;-4,-2.69,)| Show InChI InChI=1S/C19H30N6O2S/c1-23-9-11-25(12-10-23)28(26,27)13-15-3-5-16(6-4-15)24(2)19-17-7-8-20-18(17)21-14-22-19/h7-8,14-16H,3-6,9-13H2,1-2H3,(H,20,21,22)/t15-,16-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0245	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM113222 (US8633206, 141) Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](C2)OP(O)(O)=O)CC1)c1ncnc2[nH]ccc12 |r,wU:2.1,14.16,wD:5.5,(-8.11,.38,;-6.77,-.38,;-5.44,.38,;-5.44,1.93,;-4.1,2.69,;-2.77,1.93,;-1.44,2.69,;-.1,1.93,;-.87,.59,;.67,.59,;1.23,2.69,;1.23,4.23,;2.56,5,;3.9,4.23,;3.9,2.69,;2.56,1.93,;5.23,1.93,;6.57,2.7,;8.11,2.7,;7.34,1.36,;6.57,4.24,;-2.77,.38,;-4.1,-.38,;-6.77,-1.93,;-8.11,-2.69,;-8.11,-4.23,;-6.77,-5,;-5.44,-4.23,;-3.97,-4.71,;-3.07,-3.47,;-3.97,-2.22,;-5.44,-2.69,)| Show InChI InChI=1S/C19H30N5O6PS/c1-23(19-17-8-9-20-18(17)21-13-22-19)15-6-4-14(5-7-15)12-32(28,29)24-10-2-3-16(11-24)30-31(25,26)27/h8-9,13-16H,2-7,10-12H2,1H3,(H,20,21,22)(H2,25,26,27)/t14-,15-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0263	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
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 Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis				Bioorg Med Chem Lett 29: 2090-2093 (2019) Article DOI: 10.1016/j.bmcl.2019.07.013 BindingDB Entry DOI: 10.7270/Q2ZK5M3V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50523049 (CHEMBL4441471) Show SMILES CC1=C([C@@H](Oc2ccc(O)c(Cl)c12)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(F)cc1 |r,t:1| Show InChI InChI=1S/C28H26ClF2NO3/c1-17-25(19-2-6-21(31)7-3-19)28(35-24-11-10-23(33)27(29)26(17)24)20-4-8-22(9-5-20)34-13-12-32-15-18(14-30)16-32/h2-11,18,28,33H,12-16H2,1H3/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0300	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis				Bioorg Med Chem Lett 29: 2090-2093 (2019) Article DOI: 10.1016/j.bmcl.2019.07.013 BindingDB Entry DOI: 10.7270/Q2ZK5M3V
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM113218 (US8633206, 137) Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CCC(C)(O)C2)CC1)c1ncnc2[nH]ccc12 |r,wU:2.1,wD:5.5,(-6.62,.49,;-5.29,-.28,;-3.96,.49,;-3.96,2.03,;-2.62,2.8,;-1.29,2.03,;.05,2.8,;1.38,2.03,;.61,.69,;2.15,.69,;2.71,2.8,;2.71,4.34,;4.18,4.81,;5.08,3.57,;5.85,4.9,;6.62,3.57,;4.18,2.32,;-1.29,.49,;-2.62,-.28,;-5.29,-1.82,;-6.62,-2.59,;-6.62,-4.13,;-5.29,-4.9,;-3.96,-4.13,;-2.49,-4.61,;-1.59,-3.36,;-2.49,-2.12,;-3.96,-2.59,)| Show InChI InChI=1S/C19H29N5O3S/c1-19(25)8-10-24(12-19)28(26,27)11-14-3-5-15(6-4-14)23(2)18-16-7-9-20-17(16)21-13-22-18/h7,9,13-15,25H,3-6,8,10-12H2,1-2H3,(H,20,21,22)/t14-,15-,19?	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0366	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM113220 (US8633206, 139) Show SMILES COCCOC1CCCN(C1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:18.22,wD:15.15,(8,-2.69,;6.67,-1.92,;6.67,-.38,;5.33,.39,;5.33,1.93,;4,2.69,;4,4.23,;2.67,5,;1.33,4.23,;1.33,2.69,;2.67,1.93,;,1.93,;-.77,.59,;.77,.59,;-1.33,2.69,;-2.67,1.93,;-4,2.69,;-5.33,1.93,;-5.33,.38,;-4,-.38,;-2.67,.38,;-6.67,-.38,;-8,.38,;-6.67,-1.93,;-8,-2.69,;-8,-4.23,;-6.67,-5,;-5.33,-4.23,;-3.87,-4.71,;-2.96,-3.47,;-3.87,-2.22,;-5.33,-2.69,)| Show InChI InChI=1S/C22H35N5O4S/c1-26(22-20-9-10-23-21(20)24-16-25-22)18-7-5-17(6-8-18)15-32(28,29)27-11-3-4-19(14-27)31-13-12-30-2/h9-10,16-19H,3-8,11-15H2,1-2H3,(H,23,24,25)/t17-,18-,19?	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0368	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM113214 (US8633206, 133) Show SMILES C[C@@H]1C[C@@H](CS(=O)(=O)N2CC[C@H](CO)C2)CC[C@@H]1N(C)c1ncnc2[nH]ccc12 |r| Show InChI InChI=1S/C20H33N5O3S/c1-14-9-15(12-29(27,28)25-8-6-16(10-25)11-26)3-4-18(14)24(2)20-17-5-7-21-19(17)22-13-23-20/h5,7,13-16,18,26,29H,3-4,6,8-12H2,1-2H3,(H,27,28)(H,21,22,23)/t14-,15+,16+,18+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.0421	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50572808 (Gdc-9545 | Giredestrant | RO-7197597 | RO7197597) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50523050 (CHEMBL4455953) Show SMILES CC1=C([C@@H](Oc2c(O)cccc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cccc(O)c1 |r,t:1| Show InChI InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.0500	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis				Bioorg Med Chem Lett 29: 2090-2093 (2019) Article DOI: 10.1016/j.bmcl.2019.07.013 BindingDB Entry DOI: 10.7270/Q2ZK5M3V
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50572809 (CHEMBL4866043) Show SMILES C[C@@H]1Cc2c([nH]c3ccc(F)cc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0600	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50572829 (CHEMBL4856969) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCO)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50523040 (CHEMBL4463541) Show SMILES CC1=C(C2CCCCC2)[C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1 |r,c:1| Show InChI InChI=1S/C28H34FNO3/c1-19-25-15-23(31)9-12-26(25)33-28(27(19)21-5-3-2-4-6-21)22-7-10-24(11-8-22)32-14-13-30-17-20(16-29)18-30/h7-12,15,20-21,28,31H,2-6,13-14,16-18H2,1H3/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0700	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis				Bioorg Med Chem Lett 29: 2090-2093 (2019) Article DOI: 10.1016/j.bmcl.2019.07.013 BindingDB Entry DOI: 10.7270/Q2ZK5M3V
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50572825 (CHEMBL4856892) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(OC2CN(CCCO)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50523035 (CHEMBL4594150) Show SMILES CC1=C([C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1)c1cn[nH]c1 |r,t:1| Show InChI InChI=1S/C25H26FN3O3/c1-16-22-10-20(30)4-7-23(22)32-25(24(16)19-12-27-28-13-19)18-2-5-21(6-3-18)31-9-8-29-14-17(11-26)15-29/h2-7,10,12-13,17,25,30H,8-9,11,14-15H2,1H3,(H,27,28)/t25-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0800	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis				Bioorg Med Chem Lett 29: 2090-2093 (2019) Article DOI: 10.1016/j.bmcl.2019.07.013 BindingDB Entry DOI: 10.7270/Q2ZK5M3V
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50572828 (CHEMBL4864829) Show SMILES CCCN1CC(C1)Nc1cc(F)c([C@H]2N(CC(F)(F)CO)[C@H](C)Cc3c2[nH]c2ccccc32)c(F)c1 |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50572826 (CHEMBL4869698) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCC(F)F)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50572832 (CHEMBL4845726) Show SMILES C[C@@H]1Cc2c([nH]c3cc(F)ccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.0900	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
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 Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair				3D Structure (crystal)
Estrogen receptor (Homo sapiens (Human))	BDBM50572821 (CHEMBL4871161) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM113222 (US8633206, 141) Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](C2)OP(O)(O)=O)CC1)c1ncnc2[nH]ccc12 |r,wU:2.1,14.16,wD:5.5,(-8.11,.38,;-6.77,-.38,;-5.44,.38,;-5.44,1.93,;-4.1,2.69,;-2.77,1.93,;-1.44,2.69,;-.1,1.93,;-.87,.59,;.67,.59,;1.23,2.69,;1.23,4.23,;2.56,5,;3.9,4.23,;3.9,2.69,;2.56,1.93,;5.23,1.93,;6.57,2.7,;8.11,2.7,;7.34,1.36,;6.57,4.24,;-2.77,.38,;-4.1,-.38,;-6.77,-1.93,;-8.11,-2.69,;-8.11,-4.23,;-6.77,-5,;-5.44,-4.23,;-3.97,-4.71,;-3.07,-3.47,;-3.97,-2.22,;-5.44,-2.69,)| Show InChI InChI=1S/C19H30N5O6PS/c1-23(19-17-8-9-20-18(17)21-13-22-19)15-6-4-14(5-7-15)12-32(28,29)24-10-2-3-16(11-24)30-31(25,26)27/h8-9,13-16H,2-7,10-12H2,1H3,(H,20,21,22)(H2,25,26,27)/t14-,15-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.106	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM113217 (US8633206, 136) Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CCN(C)CC2)CC1)c1ncnc2[nH]ccc12 |r,wU:2.1,wD:5.5,(-6.67,.38,;-5.33,-.38,;-4,.38,;-4,1.93,;-2.67,2.69,;-1.33,1.93,;,2.69,;1.33,1.93,;.56,.59,;2.1,.59,;2.67,2.69,;4,1.93,;5.33,2.69,;5.33,4.23,;6.67,5,;4,5,;2.67,4.23,;-1.33,.38,;-2.67,-.38,;-5.33,-1.93,;-6.67,-2.69,;-6.67,-4.23,;-5.33,-5,;-4,-4.23,;-2.54,-4.71,;-1.63,-3.47,;-2.54,-2.22,;-4,-2.69,)| Show InChI InChI=1S/C19H30N6O2S/c1-23-9-11-25(12-10-23)28(26,27)13-15-3-5-16(6-4-15)24(2)19-17-7-8-20-18(17)21-14-22-19/h7-8,14-16H,3-6,9-13H2,1-2H3,(H,20,21,22)/t15-,16-	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.109	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM113221 (US8633206, 140) Show SMILES CCOP(=O)(OCC)O[C@@H]1CCCN(C1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:22.26,9.8,wD:19.19,(9.44,2.7,;8.11,1.93,;6.77,2.7,;5.23,2.7,;5.23,4.24,;6,1.36,;7.34,.59,;8.67,1.36,;3.9,1.93,;2.56,2.69,;2.56,4.23,;1.23,5,;-.1,4.23,;-.1,2.69,;1.23,1.93,;-1.44,1.93,;-2.21,.59,;-.67,.59,;-2.77,2.69,;-4.1,1.93,;-5.44,2.69,;-6.77,1.93,;-6.77,.38,;-5.44,-.38,;-4.1,.38,;-8.11,-.38,;-9.44,.38,;-8.11,-1.93,;-9.44,-2.69,;-9.44,-4.23,;-8.11,-5,;-6.77,-4.23,;-5.31,-4.71,;-4.4,-3.47,;-5.31,-2.22,;-6.77,-2.69,)| Show InChI InChI=1S/C23H38N5O6PS/c1-4-32-35(29,33-5-2)34-20-7-6-14-28(15-20)36(30,31)16-18-8-10-19(11-9-18)27(3)23-21-12-13-24-22(21)25-17-26-23/h12-13,17-20H,4-11,14-16H2,1-3H3,(H,24,25,26)/t18-,19-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.116	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK2 (Homo sapiens (Human))	BDBM113215 (US8633206, 134) Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CCC[C@H](C2)OC(=O)C(C)(C)C)CC1)c1ncnc2[nH]ccc12 |r,wU:2.1,14.16,wD:5.5,(-8.67,.38,;-7.34,-.38,;-6,.38,;-6,1.93,;-4.67,2.69,;-3.33,1.93,;-2,2.69,;-.67,1.93,;-2,1.15,;-.67,.38,;.67,2.69,;.67,4.23,;2,5,;3.33,4.23,;3.33,2.69,;2,1.93,;4.67,1.93,;6,2.69,;6,4.23,;7.34,1.93,;8.67,2.69,;7.34,.38,;8.67,1.15,;-3.33,.38,;-4.67,-.38,;-7.34,-1.93,;-8.67,-2.69,;-8.67,-4.23,;-7.34,-5,;-6,-4.23,;-4.54,-4.71,;-3.63,-3.47,;-4.54,-2.22,;-6,-2.69,)| Show InChI InChI=1S/C24H37N5O4S/c1-24(2,3)23(30)33-19-6-5-13-29(14-19)34(31,32)15-17-7-9-18(10-8-17)28(4)22-20-11-12-25-21(20)26-16-27-22/h11-12,16-19H,5-10,13-15H2,1-4H3,(H,25,26,27)/t17-,18-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.129	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50572824 (CHEMBL4857736) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(OC2CN(CCCF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.130	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM113219 (US8633206, 138) Show SMILES CC(C)COC1CCCN(C1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:18.22,wD:15.15,(7.27,-1.5,;6.87,-.01,;7.96,1.08,;5.38,.39,;5.38,1.93,;4.05,2.69,;4.05,4.23,;2.71,5,;1.38,4.23,;1.38,2.69,;2.71,1.93,;.05,1.93,;-.72,.59,;.82,.59,;-1.29,2.69,;-2.62,1.93,;-3.96,2.69,;-5.29,1.93,;-5.29,.38,;-3.96,-.38,;-2.62,.38,;-6.62,-.38,;-7.96,.38,;-6.62,-1.93,;-7.96,-2.69,;-7.96,-4.23,;-6.62,-5,;-5.29,-4.23,;-3.82,-4.71,;-2.92,-3.47,;-3.82,-2.22,;-5.29,-2.69,)| Show InChI InChI=1S/C23H37N5O3S/c1-17(2)14-31-20-5-4-12-28(13-20)32(29,30)15-18-6-8-19(9-7-18)27(3)23-21-10-11-24-22(21)25-16-26-23/h10-11,16-20H,4-9,12-15H2,1-3H3,(H,24,25,26)/t18-,19-,20?	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.132	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50542086 (CHEMBL4649161) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OC2CN(CCCF)C2)cc1F |r| Show InChI InChI=1S/C28H33F4N3O/c1-17-11-21-20-7-4-5-8-24(20)33-26(21)27(35(17)16-28(2,3)32)25-22(30)12-18(13-23(25)31)36-19-14-34(15-19)10-6-9-29/h4-5,7-8,12-13,17,19,27,33H,6,9-11,14-16H2,1-3H3/t17-,27-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.140	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50572831 (CHEMBL4877338) Show SMILES C[C@@H]1Cc2c([nH]c3cccc(F)c23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50572823 (CHEMBL4860671) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC(=O)CN2CC(CF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50572834 (CHEMBL4853118) Show SMILES COCC(F)(F)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1c(F)cc(NC2CN(CCCF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.160	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50523057 (CHEMBL4447143) Show SMILES CC1=C(C2CCC(F)(F)CC2)[C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1 |r,c:1| Show InChI InChI=1S/C28H32F3NO3/c1-18-24-14-22(33)4-7-25(24)35-27(26(18)20-8-10-28(30,31)11-9-20)21-2-5-23(6-3-21)34-13-12-32-16-19(15-29)17-32/h2-7,14,19-20,27,33H,8-13,15-17H2,1H3/t27-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.170	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis				Bioorg Med Chem Lett 29: 2090-2093 (2019) Article DOI: 10.1016/j.bmcl.2019.07.013 BindingDB Entry DOI: 10.7270/Q2ZK5M3V
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM113216 (US8633206, 135) Show SMILES C[C@H]1CN(C[C@@H]1CO)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:15.19,5.6,wD:12.12,1.0,(4.56,5.52,;3.79,4.19,;2.33,3.72,;2.33,2.18,;3.79,1.7,;4.7,2.95,;6.24,2.95,;7.01,1.61,;.99,1.41,;.22,.07,;1.76,.07,;-.34,2.18,;-1.67,1.41,;-3.01,2.18,;-4.34,1.41,;-4.34,-.13,;-3.01,-.9,;-1.67,-.13,;-5.67,-.9,;-7.01,-.13,;-5.67,-2.44,;-7.01,-3.21,;-7.01,-4.75,;-5.67,-5.52,;-4.34,-4.75,;-2.88,-5.23,;-1.97,-3.98,;-2.88,-2.74,;-4.34,-3.21,)| Show InChI InChI=1S/C20H31N5O3S/c1-14-9-25(10-16(14)11-26)29(27,28)12-15-3-5-17(6-4-15)24(2)20-18-7-8-21-19(18)22-13-23-20/h7-8,13-17,26H,3-6,9-12H2,1-2H3,(H,21,22,23)/t14-,15-,16+,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	0.198	n/a	n/a	n/a	n/a	7.4	n/a
Pfizer Inc. US Patent					Assay Description A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...				US Patent US8633206 (2014) BindingDB Entry DOI: 10.7270/Q2ZS2V44
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50523053 (CHEMBL4567402) Show SMILES CC1=C([C@@H](Oc2ccc(O)c(F)c12)c1ccc(OCCN2CC(CF)C2)cc1)c1ccc(F)cc1 |r,t:1| Show InChI InChI=1S/C28H26F3NO3/c1-17-25(19-2-6-21(30)7-3-19)28(35-24-11-10-23(33)27(31)26(17)24)20-4-8-22(9-5-20)34-13-12-32-15-18(14-29)16-32/h2-11,18,28,33H,12-16H2,1H3/t28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis				Bioorg Med Chem Lett 29: 2090-2093 (2019) Article DOI: 10.1016/j.bmcl.2019.07.013 BindingDB Entry DOI: 10.7270/Q2ZK5M3V
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM299111 (US10125135, Example 1) Show SMILES C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@H](N1CC(C)(C)F)c1c(F)cc(OCCN2CC(CF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50523054 (CHEMBL4476031) Show SMILES COC\C=C\C1=C(C)c2cc(O)ccc2O[C@H]1c1ccc(OCCN2CC(CF)C2)cc1 |r,c:5| Show InChI InChI=1S/C26H30FNO4/c1-18-23(4-3-12-30-2)26(32-25-10-7-21(29)14-24(18)25)20-5-8-22(9-6-20)31-13-11-28-16-19(15-27)17-28/h3-10,14,19,26,29H,11-13,15-17H2,1-2H3/b4-3+/t26-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis				Bioorg Med Chem Lett 29: 2090-2093 (2019) Article DOI: 10.1016/j.bmcl.2019.07.013 BindingDB Entry DOI: 10.7270/Q2ZK5M3V
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50572822 (CHEMBL4866232) Show SMILES C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NCCN2CC(CF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.230	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50238741 (CHEBI:31638 | Faslodex | Fulvestrant | ICI-182780 ...) Show SMILES [H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@]1([H])c3ccc(O)cc3C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@@]21[H] 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	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50572833 (CHEMBL4873860) Show SMILES C[C@@H]1Cc2c([nH]c3c(F)cccc23)[C@H](N1CC(F)(F)CO)c1c(F)cc(NC2CN(CCCF)C2)cc1F |r| Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Antagonist activity at estrogen receptor in human T47D cells incubated for 18 hrs by ultra high sensitivity luminescence reporter gene assay				Citation and Details Article DOI: 10.1021/acs.jmedchem.1c00847 BindingDB Entry DOI: 10.7270/Q20R9T67
					More data for this Ligand-Target Pair
Estrogen receptor (Homo sapiens (Human))	BDBM50523062 (CHEMBL4450730) Show SMILES CC1=C(C2CCC(O)CC2)[C@@H](Oc2ccc(O)cc12)c1ccc(OCCN2CC(CF)C2)cc1 |r,wD:10.21,c:1,(67.35,-31.08,;67.35,-32.62,;68.7,-33.4,;70.03,-32.64,;71.37,-33.42,;72.7,-32.65,;72.7,-31.11,;74.04,-30.34,;71.36,-30.34,;70.03,-31.11,;68.7,-34.96,;67.35,-35.73,;66.01,-34.95,;64.68,-35.72,;63.35,-34.95,;63.35,-33.41,;62.02,-32.64,;64.68,-32.64,;66.01,-33.4,;70.02,-35.73,;70.02,-37.27,;71.35,-38.05,;72.68,-37.28,;74.02,-38.05,;75.35,-37.29,;76.68,-38.06,;78.02,-37.29,;79.5,-37.7,;79.9,-36.21,;81.24,-35.44,;82.57,-36.21,;78.42,-35.81,;72.68,-35.73,;71.35,-34.97,)| Show InChI InChI=1S/C28H34FNO4/c1-18-25-14-23(32)8-11-26(25)34-28(27(18)20-2-6-22(31)7-3-20)21-4-9-24(10-5-21)33-13-12-30-16-19(15-29)17-30/h4-5,8-11,14,19-20,22,28,31-32H,2-3,6-7,12-13,15-17H2,1H3/t20?,22?,28-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.280	n/a	n/a	n/a	n/a	n/a	n/a
Genentech Inc. Curated by ChEMBL					Assay Description Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis				Bioorg Med Chem Lett 29: 2090-2093 (2019) Article DOI: 10.1016/j.bmcl.2019.07.013 BindingDB Entry DOI: 10.7270/Q2ZK5M3V
					More data for this Ligand-Target Pair

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