Compile Data Set for Download or QSAR

Found 14416 hits with Last Name = 'mann' and Initial = 'c'   

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 JAK3 (Homo sapiens (Human))	BDBM112574 (US8618103, I-70) Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(N)ncc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C19H26N8O2S/c1-12(2)11-30(28,29)27-7-3-4-13(10-27)24-17-14(8-23-19(20)26-17)16-9-22-18-15(25-16)5-6-21-18/h5-6,8-9,12-13H,3-4,7,10-11H2,1-2H3,(H,21,22)(H3,20,23,24,26)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.000578	n/a	0.00115	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112546 (US8618103, I-42) Show SMILES O=S(=O)(CC#N)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C18H19N7O2S/c19-6-10-28(26,27)25-9-2-3-13(12-25)23-17-14(4-1-7-20-17)16-11-22-18-15(24-16)5-8-21-18/h1,4-5,7-8,11,13H,2-3,9-10,12H2,(H,20,23)(H,21,22)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.000748	n/a	0.00149	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112576 (US8618103, I-72) Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)S(C)(=O)=O |r| Show InChI InChI=1S/C20H27N7O4S2/c1-13(2)12-33(30,31)27-8-4-5-14(11-27)24-18-15(9-23-20(26-18)32(3,28)29)17-10-22-19-16(25-17)6-7-21-19/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,21,22)(H,23,24,26)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.000940	n/a	0.00188	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112573 (US8618103, I-69) Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1ncncc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C19H25N7O2S/c1-13(2)11-29(27,28)26-7-3-4-14(10-26)24-18-15(8-20-12-23-18)17-9-22-19-16(25-17)5-6-21-19/h5-6,8-9,12-14H,3-4,7,10-11H2,1-2H3,(H,21,22)(H,20,23,24)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.000980	n/a	0.00196	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112601 (US8618103, I-97) Show SMILES CN1CCN(CC1)c1ncc(c(N[C@H]2CCCN(C2)S(=O)(=O)CCC(C)(C)C)n1)-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C26H39N9O2S/c1-26(2,3)8-15-38(36,37)35-10-5-6-19(18-35)30-23-20(22-17-28-24-21(31-22)7-9-27-24)16-29-25(32-23)34-13-11-33(4)12-14-34/h7,9,16-17,19H,5-6,8,10-15,18H2,1-4H3,(H,27,28)(H,29,30,32)/t19-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00109	n/a	0.00218	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112536 (US8618103, I-32) Show SMILES CC(C)(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C21H28N6O2S/c1-21(2,3)14-30(28,29)27-11-5-6-15(13-27)25-19-16(7-4-9-22-19)18-12-24-20-17(26-18)8-10-23-20/h4,7-10,12,15H,5-6,11,13-14H2,1-3H3,(H,22,25)(H,23,24)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00120	n/a	0.00240	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112583 (US8618103, I-79) Show SMILES CSc1ncc(c(N[C@H]2CCCN(C2)S(=O)(=O)CCC(C)(C)C)n1)-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C22H31N7O2S2/c1-22(2,3)8-11-33(30,31)29-10-5-6-15(14-29)26-19-16(12-25-21(28-19)32-4)18-13-24-20-17(27-18)7-9-23-20/h7,9,12-13,15H,5-6,8,10-11,14H2,1-4H3,(H,23,24)(H,25,26,28)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00121	n/a	0.00242	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112616 (US8618103, I-112) Show SMILES C[C@H]1C[C@@H](CN(C1)S(=O)(=O)CC#N)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCN(C)CC1 |r| Show InChI InChI=1S/C23H30N10O2S/c1-16-11-17(15-33(14-16)36(34,35)10-4-24)28-21-18(20-13-26-22-19(29-20)3-5-25-22)12-27-23(30-21)32-8-6-31(2)7-9-32/h3,5,12-13,16-17H,6-11,14-15H2,1-2H3,(H,25,26)(H,27,28,30)/t16-,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00207	n/a	0.00415	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112568 (US8618103, I-64) Show SMILES CC(C)CS(=O)(=O)N1CC[C@@H](O)[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C20H26N6O3S/c1-13(2)12-30(28,29)26-9-6-18(27)17(11-26)25-19-14(4-3-7-21-19)16-10-23-20-15(24-16)5-8-22-20/h3-5,7-8,10,13,17-18,27H,6,9,11-12H2,1-2H3,(H,21,25)(H,22,23)/t17-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00210	n/a	0.00421	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112575 (US8618103, I-71) Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N(C)C |r| Show InChI InChI=1S/C21H30N8O2S/c1-14(2)13-32(30,31)29-9-5-6-15(12-29)25-19-16(10-24-21(27-19)28(3)4)18-11-23-20-17(26-18)7-8-22-20/h7-8,10-11,14-15H,5-6,9,12-13H2,1-4H3,(H,22,23)(H,24,25,27)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00248	n/a	0.00496	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112622 (US8618103, I-118) Show SMILES C[C@H]1C[C@@H](CN(C1)S(=O)(=O)CC#N)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C19H21N7O2S/c1-13-9-14(12-26(11-13)29(27,28)8-5-20)24-18-15(3-2-6-21-18)17-10-23-19-16(25-17)4-7-22-19/h2-4,6-7,10,13-14H,8-9,11-12H2,1H3,(H,21,24)(H,22,23)/t13-,14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00260	n/a	0.00521	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112597 (US8618103, I-93) Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCC(CC(N)=O)CC1 |r| Show InChI InChI=1S/C23H31N9O3S/c1-36(34,35)32-8-2-3-16(14-32)28-21-17(19-13-26-22-18(29-19)4-7-25-22)12-27-23(30-21)31-9-5-15(6-10-31)11-20(24)33/h4,7,12-13,15-16H,2-3,5-6,8-11,14H2,1H3,(H2,24,33)(H,25,26)(H,27,28,30)/t16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00265	n/a	0.00530	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112614 (US8618103, I-110) Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCN(C)CC1 |r| Show InChI InChI=1S/C24H35N9O2S/c1-17(2)16-36(34,35)33-8-4-5-18(15-33)28-22-19(21-14-26-23-20(29-21)6-7-25-23)13-27-24(30-22)32-11-9-31(3)10-12-32/h6-7,13-14,17-18H,4-5,8-12,15-16H2,1-3H3,(H,25,26)(H,27,28,30)/t18-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00337	n/a	0.00675	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112530 (US8618103, I-26) Show SMILES CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C21H28N6O2S/c1-14(2)13-30(28,29)27-11-15(3)9-16(12-27)25-20-17(5-4-7-22-20)19-10-24-21-18(26-19)6-8-23-21/h4-8,10,14-16H,9,11-13H2,1-3H3,(H,22,25)(H,23,24)/t15-,16-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00344	n/a	0.00670	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112542 (US8618103, I-38) Show SMILES O=S(=O)(CC1CC1)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C20H24N6O2S/c27-29(28,13-14-5-6-14)26-10-2-3-15(12-26)24-19-16(4-1-8-21-19)18-11-23-20-17(25-18)7-9-22-20/h1,4,7-9,11,14-15H,2-3,5-6,10,12-13H2,(H,21,24)(H,22,23)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00373	n/a	0.00747	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112569 (US8618103, I-65) Show SMILES CS(=O)(=O)N1CC[C@@H](O)[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C17H20N6O3S/c1-27(25,26)23-8-5-15(24)14(10-23)22-16-11(3-2-6-18-16)13-9-20-17-12(21-13)4-7-19-17/h2-4,6-7,9,14-15,24H,5,8,10H2,1H3,(H,18,22)(H,19,20)/t14-,15-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00380	n/a	0.00762	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112567 (US8618103, I-63) Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]cc(Cl)c2n1 |r| Show InChI InChI=1S/C17H19ClN6O2S/c1-27(25,26)24-7-3-4-11(10-24)22-16-12(5-2-6-19-16)14-9-21-17-15(23-14)13(18)8-20-17/h2,5-6,8-9,11H,3-4,7,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00386	n/a	0.00773	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112529 (US8618103, I-25) Show SMILES CCCS(=O)(=O)N1C[C@@H](C)C[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C20H26N6O2S/c1-3-9-29(27,28)26-12-14(2)10-15(13-26)24-19-16(5-4-7-21-19)18-11-23-20-17(25-18)6-8-22-20/h4-8,11,14-15H,3,9-10,12-13H2,1-2H3,(H,21,24)(H,22,23)/t14-,15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00398	n/a	0.00776	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112589 (US8618103, I-85) Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(NCCO)ncc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C18H24N8O3S/c1-30(28,29)26-7-2-3-12(11-26)23-16-13(9-22-18(25-16)20-6-8-27)15-10-21-17-14(24-15)4-5-19-17/h4-5,9-10,12,27H,2-3,6-8,11H2,1H3,(H,19,21)(H2,20,22,23,25)/t12-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00402	n/a	0.00805	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112599 (US8618103, I-95) Show SMILES CC[C@H](CO)Nc1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C20H28N8O3S/c1-3-13(12-29)25-20-23-9-15(17-10-22-19-16(26-17)6-7-21-19)18(27-20)24-14-5-4-8-28(11-14)32(2,30)31/h6-7,9-10,13-14,29H,3-5,8,11-12H2,1-2H3,(H,21,22)(H2,23,24,25,27)/t13-,14+/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00429	n/a	0.00858	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112506 (US8618103, I-2) Show SMILES CS(=O)(=O)N1CCC[C@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C17H20N6O2S/c1-26(24,25)23-9-3-4-12(11-23)21-16-13(5-2-7-18-16)15-10-20-17-14(22-15)6-8-19-17/h2,5-8,10,12H,3-4,9,11H2,1H3,(H,18,21)(H,19,20)/t12-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00429	n/a	0.00837	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112577 (US8618103, I-73) Show SMILES CSc1ncc(c(N[C@H]2CCCN(C2)S(=O)(=O)CC(C)C)n1)-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C20H27N7O2S2/c1-13(2)12-31(28,29)27-8-4-5-14(11-27)24-18-15(9-23-20(26-18)30-3)17-10-22-19-16(25-17)6-7-21-19/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,21,22)(H,23,24,26)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00448	n/a	0.00897	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112578 (US8618103, I-74) Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCOCC1 |r| Show InChI InChI=1S/C23H32N8O3S/c1-16(2)15-35(32,33)31-7-3-4-17(14-31)27-21-18(20-13-25-22-19(28-20)5-6-24-22)12-26-23(29-21)30-8-10-34-11-9-30/h5-6,12-13,16-17H,3-4,7-11,14-15H2,1-2H3,(H,24,25)(H,26,27,29)/t17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00525	n/a	0.0105	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112590 (US8618103, I-86) Show SMILES COCCNc1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C19H26N8O3S/c1-30-9-7-21-19-23-10-14(16-11-22-18-15(25-16)5-6-20-18)17(26-19)24-13-4-3-8-27(12-13)31(2,28)29/h5-6,10-11,13H,3-4,7-9,12H2,1-2H3,(H,20,22)(H2,21,23,24,26)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00535	n/a	0.0107	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112509 (US8618103, I-5) Show SMILES CS(=O)(=O)N1CC[C@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C16H18N6O2S/c1-25(23,24)22-8-5-11(10-22)20-15-12(3-2-6-17-15)14-9-19-16-13(21-14)4-7-18-16/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,17,20)(H,18,19)/t11-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00537	n/a	0.0105	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112598 (US8618103, I-94) Show SMILES CC[C@@H](CO)Nc1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C20H28N8O3S/c1-3-13(12-29)25-20-23-9-15(17-10-22-19-16(26-17)6-7-21-19)18(27-20)24-14-5-4-8-28(11-14)32(2,30)31/h6-7,9-10,13-14,29H,3-5,8,11-12H2,1-2H3,(H,21,22)(H2,23,24,25,27)/t13-,14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00548	n/a	0.0110	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112565 (US8618103, I-61) Show SMILES Cc1c[nH]c2ncc(nc12)-c1cccnc1N[C@H]1CCCN(C1)S(C)(=O)=O |r| Show InChI InChI=1S/C18H22N6O2S/c1-12-9-20-18-16(12)23-15(10-21-18)14-6-3-7-19-17(14)22-13-5-4-8-24(11-13)27(2,25)26/h3,6-7,9-10,13H,4-5,8,11H2,1-2H3,(H,19,22)(H,20,21)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00587	n/a	0.0117	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112606 (US8618103, I-102) Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CC(C1)C#N |r| Show InChI InChI=1S/C20H23N9O2S/c1-32(30,31)29-6-2-3-14(12-29)25-18-15(17-9-23-19-16(26-17)4-5-22-19)8-24-20(27-18)28-10-13(7-21)11-28/h4-5,8-9,13-14H,2-3,6,10-12H2,1H3,(H,22,23)(H,24,25,27)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00625	n/a	0.0125	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112510 (US8618103, I-6) Show SMILES CC(=O)N1CCC[C@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C18H20N6O/c1-12(25)24-9-3-4-13(11-24)22-17-14(5-2-7-19-17)16-10-21-18-15(23-16)6-8-20-18/h2,5-8,10,13H,3-4,9,11H2,1H3,(H,19,22)(H,20,21)/t13-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00657	n/a	0.0128	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112607 (US8618103, I-103) Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(NC2CCC(CC2)C#N)ncc1-c1cnc2[nH]ccc2n1 |r,wD:8.10,(4.63,8.38,;4.23,6.89,;5.71,7.29,;3.14,7.98,;3.83,5.41,;4.92,4.32,;4.52,2.83,;3.03,2.43,;1.94,3.52,;2.34,5.01,;.45,3.12,;.06,1.63,;1.15,.54,;.75,-.94,;1.84,-2.03,;1.44,-3.52,;-.05,-3.92,;-.45,-5.41,;.64,-6.49,;2.13,-6.1,;2.53,-4.61,;.24,-7.98,;-1.25,-8.38,;-.74,-1.34,;-1.83,-.25,;-1.43,1.23,;-2.52,2.32,;-3.98,1.85,;-5.13,2.88,;-4.81,4.38,;-5.71,5.63,;-4.81,6.88,;-3.34,6.4,;-3.34,4.86,;-2.2,3.83,)| Show InChI InChI=1S/C23H29N9O2S/c1-35(33,34)32-10-2-3-17(14-32)28-21-18(20-13-26-22-19(30-20)8-9-25-22)12-27-23(31-21)29-16-6-4-15(11-24)5-7-16/h8-9,12-13,15-17H,2-7,10,14H2,1H3,(H,25,26)(H2,27,28,29,31)/t15?,16?,17-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00679	n/a	0.0136	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112605 (US8618103, I-101) Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CC[C@@H](O)C1 |r| Show InChI InChI=1S/C20H26N8O3S/c1-32(30,31)28-7-2-3-13(11-28)24-18-15(17-10-22-19-16(25-17)4-6-21-19)9-23-20(26-18)27-8-5-14(29)12-27/h4,6,9-10,13-14,29H,2-3,5,7-8,11-12H2,1H3,(H,21,22)(H,23,24,26)/t13-,14+/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00756	n/a	0.0151	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50093262 (CHEMBL131252 | N-(9-Methoxy-2,3-dihydro-1H-phenale...) Show SMILES CCCC(=O)NCC1CCc2cccc3ccc(OC)c1c23 Show InChI InChI=1S/C19H23NO2/c1-3-5-17(21)20-12-15-9-8-13-6-4-7-14-10-11-16(22-2)19(15)18(13)14/h4,6-7,10-11,15H,3,5,8-9,12H2,1-2H3,(H,20,21)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.00800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Université de Paris-Sud Curated by ChEMBL					Assay Description Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)				J Med Chem 43: 4051-62 (2000) BindingDB Entry DOI: 10.7270/Q20Z72JX
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112540 (US8618103, I-36) Show SMILES Cc1ccc(c(NC2CCCN(C2)S(=O)(=O)CC(C)(C)C)n1)-c1cnc2[nH]ccc2n1 Show InChI InChI=1S/C22H30N6O2S/c1-15-7-8-17(19-12-24-21-18(27-19)9-10-23-21)20(25-15)26-16-6-5-11-28(13-16)31(29,30)14-22(2,3)4/h7-10,12,16H,5-6,11,13-14H2,1-4H3,(H,23,24)(H,25,26)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00838	n/a	0.0168	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112587 (US8618103, I-83) Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1[nH]c(=O)ncc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C16H19N7O3S/c1-27(25,26)23-6-2-3-10(9-23)20-14-11(7-19-16(24)22-14)13-8-18-15-12(21-13)4-5-17-15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,17,18)(H2,19,20,22,24)/t10-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00860	n/a	0.0172	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112564 (US8618103, I-60) Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]cc(C#N)c2n1 |r| Show InChI InChI=1S/C18H19N7O2S/c1-28(26,27)25-7-3-4-13(11-25)23-17-14(5-2-6-20-17)15-10-22-18-16(24-15)12(8-19)9-21-18/h2,5-6,9-10,13H,3-4,7,11H2,1H3,(H,20,23)(H,21,22)/t13-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00867	n/a	0.0174	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112581 (US8618103, I-77) Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(N)ncc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C16H20N8O2S/c1-27(25,26)24-6-2-3-10(9-24)21-14-11(7-20-16(17)23-14)13-8-19-15-12(22-13)4-5-18-15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,18,19)(H3,17,20,21,23)/t10-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00893	n/a	0.0179	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112515 (US8618103, I-11) Show SMILES CS(=O)(=O)N1CC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C16H18N6O2S/c1-25(23,24)22-8-5-11(10-22)20-15-12(3-2-6-17-15)14-9-19-16-13(21-14)4-7-18-16/h2-4,6-7,9,11H,5,8,10H2,1H3,(H,17,20)(H,18,19)/t11-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00920	n/a	0.0179	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112591 (US8618103, I-87) Show SMILES CS(=O)(=O)N1CCC[C@@H](C1)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCOCC1 |r| Show InChI InChI=1S/C20H26N8O3S/c1-32(29,30)28-6-2-3-14(13-28)24-18-15(17-12-22-19-16(25-17)4-5-21-19)11-23-20(26-18)27-7-9-31-10-8-27/h4-5,11-12,14H,2-3,6-10,13H2,1H3,(H,21,22)(H,23,24,26)/t14-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00931	n/a	0.0186	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112535 (US8618103, I-31) Show SMILES Cc1ccc(c(NC2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 Show InChI InChI=1S/C18H22N6O2S/c1-12-5-6-14(16-10-20-18-15(23-16)7-8-19-18)17(21-12)22-13-4-3-9-24(11-13)27(2,25)26/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,19,20)(H,21,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00969	n/a	0.0194	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50066861 (BA-679-BR | Spiriva | Tiotropium Bromide | Tiotrop...) Show SMILES O.[Br-].[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(c1cccs1)c1cccs1 |r,TLB:4:3:15:10.12.9,4:5:15:10.12.9,18:10:15:3.5| Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Antagonist activity at human M3 receptor expressed in CHO cells assessed as inhibition of carbachol-induced response after 30 mins by AP-1-driven luc...				J Med Chem 56: 8746-56 (2013) Article DOI: 10.1021/jm401219y BindingDB Entry DOI: 10.7270/Q28055J7
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50066861 (BA-679-BR | Spiriva | Tiotropium Bromide | Tiotrop...) Show SMILES O.[Br-].[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(c1cccs1)c1cccs1 |r,TLB:4:3:15:10.12.9,4:5:15:10.12.9,18:10:15:3.5| Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Binding affinity to human M3 R133A mutant expressed in HEK293T cells up to 24 hrs by radioligand displacement assay				J Med Chem 56: 8746-56 (2013) Article DOI: 10.1021/jm401219y BindingDB Entry DOI: 10.7270/Q28055J7
					More data for this Ligand-Target Pair
Apoptosis regulator Bcl-2 (Homo sapiens (Human))	BDBM50270877 ((R)-4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex...) Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)C1)c1ccc(Cl)cc1 |r,t:5| Show InChI InChI=1S/C47H55ClF3N5O6S3/c1-46(2)20-18-42(34-8-12-37(48)13-9-34)36(31-46)32-55-22-24-56(25-23-55)39-14-10-35(11-15-39)45(57)53-65(60,61)41-16-17-43(44(30-41)64(58,59)47(49,50)51)52-38(19-21-54-26-28-62-29-27-54)33-63-40-6-4-3-5-7-40/h3-17,30,38,52H,18-29,31-33H2,1-2H3,(H,53,57)/t38-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	<0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Taros Chemicals GmbH & Co. KG Curated by ChEMBL					Assay Description Inhibition of BCL-2 (unknown origin) by fluorescence polarization assay				Eur J Med Chem 167: 76-95 (2019) Article DOI: 10.1016/j.ejmech.2019.01.084 BindingDB Entry DOI: 10.7270/Q2HH6PDC
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50066861 (BA-679-BR | Spiriva | Tiotropium Bromide | Tiotrop...) Show SMILES O.[Br-].[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(c1cccs1)c1cccs1 |r,TLB:4:3:15:10.12.9,4:5:15:10.12.9,18:10:15:3.5| Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Binding affinity to human M3 D518A mutant expressed in HEK293T cells up to 24 hrs by radioligand displacement assay				J Med Chem 56: 8746-56 (2013) Article DOI: 10.1021/jm401219y BindingDB Entry DOI: 10.7270/Q28055J7
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50066861 (BA-679-BR | Spiriva | Tiotropium Bromide | Tiotrop...) Show SMILES O.[Br-].[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(c1cccs1)c1cccs1 |r,TLB:4:3:15:10.12.9,4:5:15:10.12.9,18:10:15:3.5| Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Binding affinity to human M3 K213A mutant expressed in HEK293T cells up to 24 hrs by radioligand displacement assay				J Med Chem 56: 8746-56 (2013) Article DOI: 10.1021/jm401219y BindingDB Entry DOI: 10.7270/Q28055J7
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM162 (3-{[(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-3-{[3...) Show SMILES ONC(=N)c1cccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3cccc(c3)C(=N)NO)C2=O)c1 Show InChI InChI=1S/C35H38N6O5/c36-33(38-45)27-15-7-13-25(17-27)21-40-29(19-23-9-3-1-4-10-23)31(42)32(43)30(20-24-11-5-2-6-12-24)41(35(40)44)22-26-14-8-16-28(18-26)34(37)39-46/h1-18,29-32,42-43,45-46H,19-22H2,(H2,36,38)(H2,37,39)/t29-,30-,31+,32+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.0100	-65.3	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Merck Pharmaceutical Company									J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Melatonin receptor type 1A (Homo sapiens (Human))	BDBM50093275 (CHEMBL132802 | N-(9-Methoxy-2,3-dihydro-1H-phenale...) Show SMILES COc1ccc2cccc3CCC(CNC(C)=O)c1c23 Show InChI InChI=1S/C17H19NO2/c1-11(19)18-10-14-7-6-12-4-3-5-13-8-9-15(20-2)17(14)16(12)13/h3-5,8-9,14H,6-7,10H2,1-2H3,(H,18,19)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Université de Paris-Sud Curated by ChEMBL					Assay Description Binding affinity for human melatonin receptor type 1A, expressed in HEK-293 cells (2-[125I]-Iodomelatonin is used as radioligand)				J Med Chem 43: 4051-62 (2000) BindingDB Entry DOI: 10.7270/Q20Z72JX
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [501-599] (Human immunodeficiency virus type 1)	BDBM177 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](Cc2ccccc2)N(Cc2cccc(CN=O)c2)C(=O)N(Cc2cccc(CN=O)c2)[C@@H]1Cc1ccccc1 Show InChI InChI=1S/C35H36N4O5/c40-33-31(19-25-9-3-1-4-10-25)38(23-29-15-7-13-27(17-29)21-36-43)35(42)39(24-30-16-8-14-28(18-30)22-37-44)32(34(33)41)20-26-11-5-2-6-12-26/h1-18,31-34,40-41H,19-24H2/t31-,32-,33+,34+/m1/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	0.0100	-65.3	n/a	n/a	n/a	n/a	n/a	5.5	37
DuPont Merck Pharmaceutical Company					Assay Description Ki values were determined with recombinant single-chain dimeric HIV protease and a fluorescent substrate. The use of single-chain dimeric protease a...				J Med Chem 39: 3514-25 (1996) Article DOI: 10.1021/jm9602571 BindingDB Entry DOI: 10.7270/Q2ZW1J3M
					More data for this Ligand-Target Pair
Muscarinic acetylcholine receptor M3 (Homo sapiens (Human))	BDBM50066861 (BA-679-BR | Spiriva | Tiotropium Bromide | Tiotrop...) Show SMILES O.[Br-].[H][C@]12O[C@@]1([H])[C@]1([H])C[C@@]([H])(C[C@@]2([H])[N+]1(C)C)OC(=O)C(O)(c1cccs1)c1cccs1 |r,TLB:4:3:15:10.12.9,4:5:15:10.12.9,18:10:15:3.5| Show InChI InChI=1S/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12-,13+,16-,17+	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	0.0100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim Pharma GmbH & Co. KG Curated by ChEMBL					Assay Description Binding affinity to human M3 K523A mutant expressed in HEK293T cells up to 24 hrs by radioligand displacement assay				J Med Chem 56: 8746-56 (2013) Article DOI: 10.1021/jm401219y BindingDB Entry DOI: 10.7270/Q28055J7
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112533 (US8618103, I-29) Show SMILES CC(C)CS(=O)(=O)N1CCC[C@@H](C1)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C20H26N6O2S/c1-14(2)13-29(27,28)26-10-4-5-15(12-26)24-19-16(6-3-8-21-19)18-11-23-20-17(25-18)7-9-22-20/h3,6-9,11,14-15H,4-5,10,12-13H2,1-2H3,(H,21,24)(H,22,23)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0105	n/a	0.0204	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair
Tyrosine-protein kinase JAK3 (Homo sapiens (Human))	BDBM112586 (US8618103, I-82) Show SMILES CN1CCN(CC1)c1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r| Show InChI InChI=1S/C21H29N9O2S/c1-28-8-10-29(11-9-28)21-24-12-16(18-13-23-20-17(26-18)5-6-22-20)19(27-21)25-15-4-3-7-30(14-15)33(2,31)32/h5-6,12-13,15H,3-4,7-11,14H2,1-2H3,(H,22,23)(H,24,25,27)/t15-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.0106	n/a	0.0156	n/a	n/a	n/a	n/a	7.2	n/a
Hoffmann-La Roche Inc. US Patent					Assay Description The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.				US Patent US8618103 (2013) BindingDB Entry DOI: 10.7270/Q25H7DZH
					More data for this Ligand-Target Pair

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