Compile Data Set for Download or QSAR

Found 245844 hits with Last Name = 'he' 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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50011320 (CHEMBL18155 | N-(4-Carboxy-4-{4-[(2,4-diamino-pter...) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C27H27N9O6/c28-21-20-22(36-27(29)35-21)32-13-16(33-20)12-31-15-9-7-14(8-10-15)23(37)34-19(26(41)42)6-3-11-30-24(38)17-4-1-2-5-18(17)25(39)40/h1-2,4-5,7-10,13,19,31H,3,6,11-12H2,(H,30,38)(H,34,37)(H,39,40)(H,41,42)(H4,28,29,32,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50068813 (CHEMBL149962 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...) Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)cnc2n1 Show InChI InChI=1S/C28H28N8O6/c29-22-20-12-15(14-33-23(20)36-28(30)35-22)13-32-17-9-7-16(8-10-17)24(37)34-21(27(41)42)6-3-11-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-10,12,14,21,32H,3,6,11,13H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,33,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50068812 (CHEMBL146917 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-c...) Show SMILES Nc1nc(N)c2c(Cl)c(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C29H28ClN7O6/c30-23-16(9-12-20-22(23)24(31)37-29(32)36-20)14-34-17-10-7-15(8-11-17)25(38)35-21(28(42)43)6-3-13-33-26(39)18-4-1-2-5-19(18)27(40)41/h1-2,4-5,7-12,21,34H,3,6,13-14H2,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50068810 (CHEMBL149164 | N-(4-Carboxy-4-{4-[(2,4-diamino-pyr...) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C28H28N8O6/c29-23-22-20(35-28(30)36-23)12-11-17(33-22)14-32-16-9-7-15(8-10-16)24(37)34-21(27(41)42)6-3-13-31-25(38)18-4-1-2-5-19(18)26(39)40/h1-2,4-5,7-12,21,32H,3,6,13-14H2,(H,31,38)(H,34,37)(H,39,40)(H,41,42)(H4,29,30,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50068811 (CHEMBL149218 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...) Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)ccc2nc(N)nc(N)c12 Show InChI InChI=1S/C30H31N7O6/c1-16-18(10-13-22-24(16)25(31)37-30(32)36-22)15-34-19-11-8-17(9-12-19)26(38)35-23(29(42)43)7-4-14-33-27(39)20-5-2-3-6-21(20)28(40)41/h2-3,5-6,8-13,23,34H,4,7,14-15H2,1H3,(H,33,39)(H,35,38)(H,40,41)(H,42,43)(H4,31,32,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50068808 (CHEMBL297088 | N-(4-Carboxy-4-{4-[(2,4-diamino-qui...) Show SMILES Nc1nc(N)c2cc(CNc3ccc(cc3)C(=O)NC(CCCNC(=O)c3ccccc3C(O)=O)C(O)=O)ccc2n1 Show InChI InChI=1S/C29H29N7O6/c30-24-21-14-16(7-12-22(21)35-29(31)36-24)15-33-18-10-8-17(9-11-18)25(37)34-23(28(41)42)6-3-13-32-26(38)19-4-1-2-5-20(19)27(39)40/h1-2,4-5,7-12,14,23,33H,3,6,13,15H2,(H,32,38)(H,34,37)(H,39,40)(H,41,42)(H4,30,31,35,36)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50068809 (CHEMBL150607 | N-(4-Carboxy-4-{4-[(2,4-diamino-5-m...) Show SMILES Cc1c(CNc2ccc(cc2)C(=O)NC(CCCNC(=O)c2ccccc2C(O)=O)C(O)=O)cnc2nc(N)nc(N)c12 Show InChI InChI=1S/C29H30N8O6/c1-15-17(14-34-24-22(15)23(30)36-29(31)37-24)13-33-18-10-8-16(9-11-18)25(38)35-21(28(42)43)7-4-12-32-26(39)19-5-2-3-6-20(19)27(40)41/h2-3,5-6,8-11,14,21,33H,4,7,12-13H2,1H3,(H,32,39)(H,35,38)(H,40,41)(H,42,43)(H4,30,31,34,36,37)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	0	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					More data for this Ligand-Target Pair
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
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM126829 (US8785467, 1-38) Show SMILES Cc1nc(C)c(CNc2nc(OC[C@@H]3C[C@H]3c3ccc4ccccc4n3)nc(Cl)c2C)s1 |r| Show InChI InChI=1S/C24H24ClN5OS/c1-13-22(25)29-24(30-23(13)26-11-21-14(2)27-15(3)32-21)31-12-17-10-18(17)20-9-8-16-6-4-5-7-19(16)28-20/h4-9,17-18H,10-12H2,1-3H3,(H,26,29,30)/t17-,18+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.000600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8785467 (2014) BindingDB Entry DOI: 10.7270/Q2VT1QS1
					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
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50235302 (CHEMBL4099771) Show SMILES CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3C)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r,wU:30.32,(40.26,-16.4,;40.26,-17.94,;41.59,-18.71,;42.93,-17.94,;44.26,-18.71,;45.59,-17.94,;46.93,-18.71,;46.93,-20.25,;48.26,-17.94,;49.59,-18.71,;50.93,-17.94,;50.93,-16.4,;52.26,-18.71,;53.6,-17.95,;53.59,-16.41,;54.92,-15.64,;56.26,-16.41,;57.73,-15.93,;58.64,-17.18,;60.18,-17.18,;57.73,-18.43,;58.21,-19.89,;57.17,-21.03,;57.65,-22.5,;59.16,-22.82,;60.19,-21.66,;59.71,-20.2,;60.74,-19.06,;56.26,-17.95,;54.93,-18.72,;38.93,-18.71,;37.59,-17.93,;36.26,-18.71,;36.26,-20.25,;37.59,-21.01,;38.93,-20.24,;37.59,-22.55,;38.93,-23.31,;38.93,-24.86,;37.6,-25.63,;36.26,-24.86,;34.8,-25.34,;33.89,-24.1,;34.79,-22.85,;36.26,-23.32,)| Show InChI InChI=1S/C32H36ClN9O2S/c1-20-23(7-3-11-34-20)28-25-16-21(8-9-26(25)45-29(28)33)40-32(44)37-17-27(43)35-12-5-14-41(2)22-6-4-15-42(18-22)31-24-10-13-36-30(24)38-19-39-31/h3,7-11,13,16,19,22H,4-6,12,14-15,17-18H2,1-2H3,(H,35,43)(H,36,38,39)(H2,37,40,44)/t22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Competitive inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by...				ACS Med Chem Lett 8: 338-343 (2017) Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW
					More data for this Ligand-Target Pair
Histone-lysine N-methyltransferase, H3 lysine-79 specific (Homo sapiens (Human))	BDBM50235302 (CHEMBL4099771) Show SMILES CN(CCCNC(=O)CNC(=O)Nc1ccc2sc(Cl)c(-c3cccnc3C)c2c1)[C@@H]1CCCN(C1)c1ncnc2[nH]ccc12 |r,wU:30.32,(40.26,-16.4,;40.26,-17.94,;41.59,-18.71,;42.93,-17.94,;44.26,-18.71,;45.59,-17.94,;46.93,-18.71,;46.93,-20.25,;48.26,-17.94,;49.59,-18.71,;50.93,-17.94,;50.93,-16.4,;52.26,-18.71,;53.6,-17.95,;53.59,-16.41,;54.92,-15.64,;56.26,-16.41,;57.73,-15.93,;58.64,-17.18,;60.18,-17.18,;57.73,-18.43,;58.21,-19.89,;57.17,-21.03,;57.65,-22.5,;59.16,-22.82,;60.19,-21.66,;59.71,-20.2,;60.74,-19.06,;56.26,-17.95,;54.93,-18.72,;38.93,-18.71,;37.59,-17.93,;36.26,-18.71,;36.26,-20.25,;37.59,-21.01,;38.93,-20.24,;37.59,-22.55,;38.93,-23.31,;38.93,-24.86,;37.6,-25.63,;36.26,-24.86,;34.8,-25.34,;33.89,-24.1,;34.79,-22.85,;36.26,-23.32,)| Show InChI InChI=1S/C32H36ClN9O2S/c1-20-23(7-3-11-34-20)28-25-16-21(8-9-26(25)45-29(28)33)40-32(44)37-17-27(43)35-12-5-14-41(2)22-6-4-15-42(18-22)31-24-10-13-36-30(24)38-19-39-31/h3,7-11,13,16,19,22H,4-6,12,14-15,17-18H2,1-2H3,(H,35,43)(H,36,38,39)(H2,37,40,44)/t22-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for Biomedical Research Curated by ChEMBL					Assay Description Competitive inhibition of DOT1L (2 to 416 residues) (unknown origin) using biotinylated nucleosomes as substrate preincubated for 30 mins followed by...				ACS Med Chem Lett 8: 338-343 (2017) Article DOI: 10.1021/acsmedchemlett.6b00519 BindingDB Entry DOI: 10.7270/Q2WW7KZW
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50093352 (CHEMBL3586678) Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1 Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.00200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method				J Med Chem 58: 5684-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00498 BindingDB Entry DOI: 10.7270/Q2Z89F53
					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
cAMP-specific 3',5'-cyclic phosphodiesterase 4C (Rattus norvegicus)	BDBM14361 ((R,S)-Rolipram | 4-(3-cyclopentyloxy-4-methoxy-phe...) Show SMILES COc1ccc(cc1OC1CCCC1)C1CNC(=O)C1 Show InChI InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	PubMed	0.00230	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
LEAD GENE CO., LTD Curated by ChEMBL					Assay Description Binding affinity towards rolipram binding site on phosphodiesterase 4 using [3H]rolipram as radioligand in crude rat brain homogenate				Bioorg Med Chem Lett 13: 2355-8 (2003) BindingDB Entry DOI: 10.7270/Q2CZ39CG
					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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50093355 (CHEMBL3586677) Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1 Show InChI InChI=1S/C20H23F2N7O2S/c1-31-15-6-14(7-23-8-15)29-5-3-16-17(10-29)32-20(26-16)27-19(30)24-4-2-13-9-28(12-25-13)11-18(21)22/h6-9,12,18H,2-5,10-11H2,1H3,(H2,24,26,27,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method				J Med Chem 58: 5684-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00498 BindingDB Entry DOI: 10.7270/Q2Z89F53
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50093351 (CHEMBL3585362) Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1 Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method				J Med Chem 58: 5684-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00498 BindingDB Entry DOI: 10.7270/Q2Z89F53
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498230 (CHEMBL3577576) Show SMILES [H][C@]12OC[C@H](OC)[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(OC)cc1 |r| Show InChI InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)/t23-,24+,25-,26-,27-,28+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	0.00300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease				J Med Chem 58: 5088-95 (2015) Article DOI: 10.1021/acs.jmedchem.5b00474 BindingDB Entry DOI: 10.7270/Q27D2Z42
					More data for this Ligand-Target Pair
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (Homo sapiens (Human))	BDBM126842 (US8785467, 1-51) Show SMILES Cc1cc(CNc2nc(OC[C@H]3C[C@@H]3c3ccc4ncccc4n3)nc(Cl)c2C)n(C)n1 |r| Show InChI InChI=1S/C23H24ClN7O/c1-13-9-16(31(3)30-13)11-26-22-14(2)21(24)28-23(29-22)32-12-15-10-17(15)18-6-7-19-20(27-18)5-4-8-25-19/h4-9,15,17H,10-12H2,1-3H3,(H,26,28,29)/t15-,17+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	0.00320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Sharp & Dohme Corp. US Patent					Assay Description The activity of the compounds in accordance with the present invention as PDE10 inhibitors may be readily determined without undue experimentation us...				US Patent US8785467 (2014) BindingDB Entry DOI: 10.7270/Q2VT1QS1
					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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50367055 (4-Aminofolic acid | 4-Aminopteroic acid | AMINOPTE...) Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cnc2n1 |r| Show InChI InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	0.00400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM18050 (2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...) Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r| Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Harvard Medical School Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of Dihydrofolate reductase at concentration ranged from 0.15-0.50 uM				J Med Chem 41: 5310-9 (1999) Article DOI: 10.1021/jm980477+ BindingDB Entry DOI: 10.7270/Q2542P85
					More data for this Ligand-Target Pair				3D Structure (crystal)
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM8125 ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...) Show SMILES [H][C@@]1(CO[C@@]2([H])OCC[C@@]12[H])OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(N)cc1 |r| Show InChI InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	0.00500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease				J Med Chem 58: 5088-95 (2015) Article DOI: 10.1021/acs.jmedchem.5b00474 BindingDB Entry DOI: 10.7270/Q27D2Z42
					More data for this Ligand-Target Pair				3D Structure (crystal)
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
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50093356 (CHEMBL3586676) Show SMILES COc1cncc(c1)N1CCc2nc(NC(=O)NCCc3cn(CCF)cn3)sc2C1 Show InChI InChI=1S/C20H24FN7O2S/c1-30-16-8-15(9-22-10-16)28-6-3-17-18(12-28)31-20(25-17)26-19(29)23-5-2-14-11-27(7-4-21)13-24-14/h8-11,13H,2-7,12H2,1H3,(H2,23,25,26,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals Inc. Curated by ChEMBL					Assay Description Inhibition of PI3Kgamma (unknown origin) using [33P]ATP and PIP2 incubated for 15 mins by liquid scintillation counting method				J Med Chem 58: 5684-8 (2015) Article DOI: 10.1021/acs.jmedchem.5b00498 BindingDB Entry DOI: 10.7270/Q2Z89F53
					More data for this Ligand-Target Pair
Protease (Human immunodeficiency virus 1 (HIV-1))	BDBM50498229 (CHEMBL3577575) Show SMILES [H][C@@]12OC[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(N)cc3)[C@]1([H])C(F)(F)CO2 |r| Show InChI InChI=1S/C27H35F2N3O7S/c1-17(2)13-32(40(35,36)20-10-8-19(30)9-11-20)14-22(33)21(12-18-6-4-3-5-7-18)31-26(34)39-23-15-37-25-24(23)27(28,29)16-38-25/h3-11,17,21-25,33H,12-16,30H2,1-2H3,(H,31,34)/t21-,22+,23-,24-,25-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.00600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Georgia State University Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 protease				J Med Chem 58: 5088-95 (2015) Article DOI: 10.1021/acs.jmedchem.5b00474 BindingDB Entry DOI: 10.7270/Q27D2Z42
					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

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