Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with all data for assayid = 3 entry = 50002859   

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))	BDBM50193995 (3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...) Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r| Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463807 (CHEMBL4248451) Show SMILES COCCn1cc(cn1)-c1nn(C2CCN(CC2)C#N)c2ncnc(N)c12 Show InChI InChI=1S/C17H21N9O/c1-27-7-6-25-9-12(8-22-25)15-14-16(19)20-11-21-17(14)26(23-15)13-2-4-24(10-18)5-3-13/h8-9,11,13H,2-7H2,1H3,(H2,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	112	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463788 (CHEMBL4238357) Show SMILES Cn1cc(cn1)-c1nn(CC2CCCN(C2)C(=O)CC#N)c2ncnc(N)c12 Show InChI InChI=1S/C18H21N9O/c1-25-10-13(7-23-25)16-15-17(20)21-11-22-18(15)27(24-16)9-12-3-2-6-26(8-12)14(28)4-5-19/h7,10-12H,2-4,6,8-9H2,1H3,(H2,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	147	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463818 (CHEMBL4238436) Show SMILES Cn1cc(cn1)-c1nn(C2CCN(CC2)C#N)c2ncnc(N)c12 Show InChI InChI=1S/C15H17N9/c1-22-7-10(6-20-22)13-12-14(17)18-9-19-15(12)24(21-13)11-2-4-23(8-16)5-3-11/h6-7,9,11H,2-5H2,1H3,(H2,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	165	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463795 (CHEMBL4248202) Show SMILES Cn1cc(cn1)-c1nn(C2CCCN(C2)C(=O)CC#N)c2ncnc(N)c12 Show InChI InChI=1S/C17H19N9O/c1-24-8-11(7-22-24)15-14-16(19)20-10-21-17(14)26(23-15)12-3-2-6-25(9-12)13(27)4-5-18/h7-8,10,12H,2-4,6,9H2,1H3,(H2,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	342	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463798 (CHEMBL4238190) Show SMILES COCCn1cc(cn1)-c1nn(C2CCCN(C2)C(=O)CC#N)c2ncnc(N)c12 Show InChI InChI=1S/C19H23N9O2/c1-30-8-7-27-10-13(9-24-27)17-16-18(21)22-12-23-19(16)28(25-17)14-3-2-6-26(11-14)15(29)4-5-20/h9-10,12,14H,2-4,6-8,11H2,1H3,(H2,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	497	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463817 (CHEMBL4244570) Show SMILES COCCn1cc(cn1)-c1nn(CC2CCCN(C2)C(=O)CC#N)c2ncnc(N)c12 Show InChI InChI=1S/C20H25N9O2/c1-31-8-7-28-12-15(9-25-28)18-17-19(22)23-13-24-20(17)29(26-18)11-14-3-2-6-27(10-14)16(30)4-5-21/h9,12-14H,2-4,6-8,10-11H2,1H3,(H2,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	497	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463796 (CHEMBL4244148) Show SMILES Cn1cc(cn1)-c1nn(C2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 Show InChI InChI=1S/C17H20N8O/c1-3-13(26)24-6-4-5-12(9-24)25-17-14(16(18)19-10-20-17)15(22-25)11-7-21-23(2)8-11/h3,7-8,10,12H,1,4-6,9H2,2H3,(H2,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	618	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463800 (CHEMBL4249310) Show SMILES Cn1cc(cn1)-c1nn(C2CCN(C2)C(=O)C=C)c2ncnc(N)c12 Show InChI InChI=1S/C16H18N8O/c1-3-12(25)23-5-4-11(8-23)24-16-13(15(17)18-9-19-16)14(21-24)10-6-20-22(2)7-10/h3,6-7,9,11H,1,4-5,8H2,2H3,(H2,17,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	694	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463792 (CHEMBL4245422) Show SMILES COCCn1cc(cn1)-c1nn(C2CCN(C2)C(=O)C=C)c2ncnc(N)c12 Show InChI InChI=1S/C18H22N8O2/c1-3-14(27)24-5-4-13(10-24)26-18-15(17(19)20-11-21-18)16(23-26)12-8-22-25(9-12)6-7-28-2/h3,8-9,11,13H,1,4-7,10H2,2H3,(H2,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.07E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463801 (CHEMBL4249492) Show SMILES COCCn1cc(cn1)-c1nn(C2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 Show InChI InChI=1S/C19H24N8O2/c1-3-15(28)25-6-4-5-14(11-25)27-19-16(18(20)21-12-22-19)17(24-27)13-9-23-26(10-13)7-8-29-2/h3,9-10,12,14H,1,4-8,11H2,2H3,(H2,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.36E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463803 (CHEMBL4239767) Show SMILES CN(C)CC(=O)N1CCCC(C1)n1nc(-c2cnn(C)c2)c2c(N)ncnc12 Show InChI InChI=1S/C18H25N9O/c1-24(2)10-14(28)26-6-4-5-13(9-26)27-18-15(17(19)20-11-21-18)16(23-27)12-7-22-25(3)8-12/h7-8,11,13H,4-6,9-10H2,1-3H3,(H2,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.37E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463794 (CHEMBL4249872) Show SMILES COCCn1cc(cn1)-c1nn(CC2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 Show InChI InChI=1S/C20H26N8O2/c1-3-16(29)26-6-4-5-14(10-26)11-28-20-17(19(21)22-13-23-20)18(25-28)15-9-24-27(12-15)7-8-30-2/h3,9,12-14H,1,4-8,10-11H2,2H3,(H2,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.68E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463799 (CHEMBL4241272) Show SMILES Cn1cc(cn1)-c1nn(CC2CCCN(C2)C(=O)C=C)c2ncnc(N)c12 Show InChI InChI=1S/C18H22N8O/c1-3-14(27)25-6-4-5-12(8-25)9-26-18-15(17(19)20-11-21-18)16(23-26)13-7-22-24(2)10-13/h3,7,10-12H,1,4-6,8-9H2,2H3,(H2,19,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.95E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK1 (Homo sapiens (Human))	BDBM50463791 (CHEMBL4237694) Show SMILES CN(C)CC(=O)N1CCCC(Cn2nc(-c3cnn(C)c3)c3c(N)ncnc23)C1 Show InChI InChI=1S/C19H27N9O/c1-25(2)11-15(29)27-6-4-5-13(8-27)9-28-19-16(18(20)21-12-22-19)17(24-28)14-7-23-26(3)10-14/h7,10,12-13H,4-6,8-9,11H2,1-3H3,(H2,20,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.29E+3	n/a	n/a	n/a	n/a	n/a	n/a
China Pharmaceutical University Curated by ChEMBL					Assay Description Inhibition of recombinant human GST-tagged JAK1 catalytic domain (866 to 1154 residues) expressed in baculovirus expression system using TK-substrate...				Bioorg Med Chem 26: 4774-4786 (2018) Article DOI: 10.1016/j.bmc.2018.04.005 BindingDB Entry DOI: 10.7270/Q26Q20XK
					More data for this Ligand-Target Pair