Compile Data Set for Download or QSAR

Found 115 hits with Last Name = 'zhao' and Initial = 'jj'   

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
Caspase-1 (Homo sapiens (Human))	BDBM50284744 (3-Allyloxycarbonylamino-5-[3-(1H-imidazol-2-yl)-na...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COc1cc2ccccc2cc1-c1ncc[nH]1 Show InChI InChI=1S/C22H21N3O6/c1-2-9-30-22(29)25-17(12-20(27)28)18(26)13-31-19-11-15-6-4-3-5-14(15)10-16(19)21-23-7-8-24-21/h2-8,10-11,17H,1,9,12-13H2,(H,23,24)(H,25,29)(H,27,28)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284735 (3-Allyloxycarbonylamino-5-(3-carbamoyl-naphthalen-...) Show SMILES NC(=O)c1cc2ccccc2cc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C Show InChI InChI=1S/C20H20N2O7/c1-2-7-28-20(27)22-15(10-18(24)25)16(23)11-29-17-9-13-6-4-3-5-12(13)8-14(17)19(21)26/h2-6,8-9,15H,1,7,10-11H2,(H2,21,26)(H,22,27)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	320	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284734 (3-Allyloxycarbonylamino-4-oxo-5-(3-phenylcarbamoyl...) Show SMILES OC(=O)CC(NC(=O)OCC=C)C(=O)COc1cc2ccccc2cc1C(=O)Nc1ccccc1 Show InChI InChI=1S/C26H24N2O7/c1-2-12-34-26(33)28-21(15-24(30)31)22(29)16-35-23-14-18-9-7-6-8-17(18)13-20(23)25(32)27-19-10-4-3-5-11-19/h2-11,13-14,21H,1,12,15-16H2,(H,27,32)(H,28,33)(H,30,31)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	500	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity determined against ETA receptor in porcine aortic smooth muscle membrane				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284733 (3-Allyloxycarbonylamino-5-(3-cyano-naphthalen-2-yl...) Show SMILES OC(=O)CC(NC(=O)OCC=C)C(=O)COc1cc2ccccc2cc1C#N Show InChI InChI=1S/C20H18N2O6/c1-2-7-27-20(26)22-16(10-19(24)25)17(23)12-28-18-9-14-6-4-3-5-13(14)8-15(18)11-21/h2-6,8-9,16H,1,7,10,12H2,(H,22,26)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	620	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membrane				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284740 (3-Allyloxycarbonylamino-5-(3-hydroxymethyl-naphtha...) Show SMILES OCc1cc2ccccc2cc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C Show InChI InChI=1S/C20H21NO7/c1-2-7-27-20(26)21-16(10-19(24)25)17(23)12-28-18-9-14-6-4-3-5-13(14)8-15(18)11-22/h2-6,8-9,16,22H,1,7,10-12H2,(H,21,26)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50213208 (CHEMBL3143890) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)COc1cc2ccccc2cc1C(N)=O |r| Show InChI InChI=1S/C32H36N4O9/c1-18(2)28(36-32(43)45-16-20-9-5-4-6-10-20)31(42)34-19(3)30(41)35-24(15-27(38)39)25(37)17-44-26-14-22-12-8-7-11-21(22)13-23(26)29(33)40/h4-14,18-19,24,28H,15-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,43)(H,38,39)/t19-,24-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membrane				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284745 (3-Allyloxycarbonylamino-5-(4-carbamoyl-biphenyl-3-...) Show SMILES NC(=O)c1ccc(cc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C)-c1ccccc1 Show InChI InChI=1S/C22H22N2O7/c1-2-10-30-22(29)24-17(12-20(26)27)18(25)13-31-19-11-15(8-9-16(19)21(23)28)14-6-4-3-5-7-14/h2-9,11,17H,1,10,12-13H2,(H2,23,28)(H,24,29)(H,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284741 (3-(3-Allyloxycarbonylamino-4-carboxy-2-oxo-butoxy)...) Show SMILES COC(=O)c1cc2ccccc2cc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C Show InChI InChI=1S/C21H21NO8/c1-3-8-29-21(27)22-16(11-19(24)25)17(23)12-30-18-10-14-7-5-4-6-13(14)9-15(18)20(26)28-2/h3-7,9-10,16H,1,8,11-12H2,2H3,(H,22,27)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284743 (3-Allyloxycarbonylamino-4-oxo-5-phenoxy-pentanoic ...) Show SMILES OC(=O)CC(NC(=O)OCC=C)C(=O)COc1ccccc1 Show InChI InChI=1S/C15H17NO6/c1-2-8-21-15(20)16-12(9-14(18)19)13(17)10-22-11-6-4-3-5-7-11/h2-7,12H,1,8-10H2,(H,16,20)(H,18,19)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	2.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284727 (3-Allyloxycarbonylamino-5-(3-cyclohexyl-propionylo...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COC(=O)CCC1CCCCC1 Show InChI InChI=1S/C18H27NO7/c1-2-10-25-18(24)19-14(11-16(21)22)15(20)12-26-17(23)9-8-13-6-4-3-5-7-13/h2,13-14H,1,3-12H2,(H,19,24)(H,21,22)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	3.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284748 (3-Allyloxycarbonylamino-5-(2-carbamoyl-phenoxy)-4-...) Show SMILES NC(=O)c1ccccc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C Show InChI InChI=1S/C16H18N2O7/c1-2-7-24-16(23)18-11(8-14(20)21)12(19)9-25-13-6-4-3-5-10(13)15(17)22/h2-6,11H,1,7-9H2,(H2,17,22)(H,18,23)(H,20,21)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	3.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284749 (3-Allyloxycarbonylamino-5-(naphthalen-2-yloxy)-4-o...) Show SMILES OC(=O)CC(NC(=O)OCC=C)C(=O)COc1ccc2ccccc2c1 Show InChI InChI=1S/C19H19NO6/c1-2-9-25-19(24)20-16(11-18(22)23)17(21)12-26-15-8-7-13-5-3-4-6-14(13)10-15/h2-8,10,16H,1,9,11-12H2,(H,20,24)(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284732 (3-Allyloxycarbonylamino-4-oxo-5-phenethylamino-pen...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CNCCc1ccccc1 Show InChI InChI=1S/C17H22N2O5/c1-2-10-24-17(23)19-14(11-16(21)22)15(20)12-18-9-8-13-6-4-3-5-7-13/h2-7,14,18H,1,8-12H2,(H,19,23)(H,21,22)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	4.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284739 (3-[2-(2-Benzyloxycarbonylamino-3-methyl-butyrylami...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)COc1ccccc1 |r| Show InChI InChI=1S/C27H33N3O8/c1-17(2)24(30-27(36)38-15-19-10-6-4-7-11-19)26(35)28-18(3)25(34)29-21(14-23(32)33)22(31)16-37-20-12-8-5-9-13-20/h4-13,17-18,21,24H,14-16H2,1-3H3,(H,28,35)(H,29,34)(H,30,36)(H,32,33)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	4.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284747 (3-Allyloxycarbonylamino-5-(naphthalen-1-yloxy)-4-o...) Show SMILES OC(=O)CC(NC(=O)OCC=C)C(=O)COc1cccc2ccccc12 Show InChI InChI=1S/C19H19NO6/c1-2-10-25-19(24)20-15(11-18(22)23)16(21)12-26-17-9-5-7-13-6-3-4-8-14(13)17/h2-9,15H,1,10-12H2,(H,20,24)(H,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	9.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284737 (3-Allyloxycarbonylamino-5-(1-carbamoyl-naphthalen-...) Show SMILES NC(=O)c1c(OCC(=O)C(CC(O)=O)NC(=O)OCC=C)ccc2ccccc12 Show InChI InChI=1S/C20H20N2O7/c1-2-9-28-20(27)22-14(10-17(24)25)15(23)11-29-16-8-7-12-5-3-4-6-13(12)18(16)19(21)26/h2-8,14H,1,9-11H2,(H2,21,26)(H,22,27)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284724 (3-Allyloxycarbonylamino-4-oxo-5-(3-phenyl-propiony...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COC(=O)CCc1ccccc1 Show InChI InChI=1S/C18H21NO7/c1-2-10-25-18(24)19-14(11-16(21)22)15(20)12-26-17(23)9-8-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,19,24)(H,21,22)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284736 (3-Allyloxycarbonylamino-5-(2-carbamoyl-naphthalen-...) Show SMILES NC(=O)c1ccc2ccccc2c1OCC(=O)C(CC(O)=O)NC(=O)OCC=C Show InChI InChI=1S/C20H20N2O7/c1-2-9-28-20(27)22-15(10-17(24)25)16(23)11-29-18-13-6-4-3-5-12(13)7-8-14(18)19(21)26/h2-8,15H,1,9-11H2,(H2,21,26)(H,22,27)(H,24,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>2.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284722 (3-Allyloxycarbonylamino-4-oxo-5-(3-phenoxy-propion...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COC(=O)CCOc1ccccc1 Show InChI InChI=1S/C18H21NO8/c1-2-9-26-18(24)19-14(11-16(21)22)15(20)12-27-17(23)8-10-25-13-6-4-3-5-7-13/h2-7,14H,1,8-12H2,(H,19,24)(H,21,22)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284718 (3-Benzyloxycarbonylamino-4-oxo-5-(3-phenyl-propoxy...) Show SMILES OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COCCCc1ccccc1 Show InChI InChI=1S/C22H25NO6/c24-20(16-28-13-7-12-17-8-3-1-4-9-17)19(14-21(25)26)23-22(27)29-15-18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,23,27)(H,25,26)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284726 (3-Allyloxycarbonylamino-4-oxo-5-(3-phenyl-propylsu...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CSCCCc1ccccc1 Show InChI InChI=1S/C18H23NO5S/c1-2-10-24-18(23)19-15(12-17(21)22)16(20)13-25-11-6-9-14-7-4-3-5-8-14/h2-5,7-8,15H,1,6,9-13H2,(H,19,23)(H,21,22)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284738 (3-Allyloxycarbonylamino-5-(3-dimethylcarbamoyl-nap...) Show SMILES CN(C)C(=O)c1cc2ccccc2cc1OCC(=O)C(CC(O)=O)NC(=O)OCC=C Show InChI InChI=1S/C22H24N2O7/c1-4-9-30-22(29)23-17(12-20(26)27)18(25)13-31-19-11-15-8-6-5-7-14(15)10-16(19)21(28)24(2)3/h4-8,10-11,17H,1,9,12-13H2,2-3H3,(H,23,29)(H,26,27)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>2.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50281182 (3-(2-{2-[2-Acetylamino-3-(4-hydroxy-phenyl)-propio...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)CCCCc1ccccc1 Show InChI InChI=1S/C33H44N4O8/c1-20(2)30(37-32(44)27(35-22(4)38)18-24-14-16-25(39)17-15-24)33(45)34-21(3)31(43)36-26(19-29(41)42)28(40)13-9-8-12-23-10-6-5-7-11-23/h5-7,10-11,14-17,20-21,26-27,30,39H,8-9,12-13,18-19H2,1-4H3,(H,34,45)(H,35,38)(H,36,43)(H,37,44)(H,41,42)/t21-,26-,27-,30-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	4.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284731 (3-Allyloxycarbonylamino-4-oxo-5-(3-phenyl-propylam...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CNCCCc1ccccc1 Show InChI InChI=1S/C18H24N2O5/c1-2-11-25-18(24)20-15(12-17(22)23)16(21)13-19-10-6-9-14-7-4-3-5-8-14/h2-5,7-8,15,19H,1,6,9-13H2,(H,20,24)(H,22,23)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	6.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284723 (3-Allyloxycarbonylamino-5-(benzyl-phenethyl-amino)...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CN(CCc1ccccc1)Cc1ccccc1 Show InChI InChI=1S/C24H28N2O5/c1-2-15-31-24(30)25-21(16-23(28)29)22(27)18-26(17-20-11-7-4-8-12-20)14-13-19-9-5-3-6-10-19/h2-12,21H,1,13-18H2,(H,25,30)(H,28,29)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	6.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284729 (3-Allyloxycarbonylamino-5-(1,2-diphenyl-ethylamino...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CNC(Cc1ccccc1)c1ccccc1 Show InChI InChI=1S/C23H26N2O5/c1-2-13-30-23(29)25-20(15-22(27)28)21(26)16-24-19(18-11-7-4-8-12-18)14-17-9-5-3-6-10-17/h2-12,19-20,24H,1,13-16H2,(H,25,29)(H,27,28)/t19?,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	7.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284725 (3-Allyloxycarbonylamino-5-benzylcarbamoyloxy-4-oxo...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COC(=O)NCc1ccccc1 Show InChI InChI=1S/C17H20N2O7/c1-2-8-25-17(24)19-13(9-15(21)22)14(20)11-26-16(23)18-10-12-6-4-3-5-7-12/h2-7,13H,1,8-11H2,(H,18,23)(H,19,24)(H,21,22)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	7.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284719 ((S)-3-Allyloxycarbonylamino-4-oxo-5-[(E)-(3-phenyl...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)COC(=O)C=Cc1ccccc1 |w:19.19| Show InChI InChI=1S/C18H19NO7/c1-2-10-25-18(24)19-14(11-16(21)22)15(20)12-26-17(23)9-8-13-6-4-3-5-7-13/h2-9,14H,1,10-12H2,(H,19,24)(H,21,22)/t14-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	9.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284746 (3-Allyloxycarbonylamino-6-[3-(1H-imidazol-2-yl)-na...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CCc1cc2ccccc2cc1-c1ncc[nH]1 Show InChI InChI=1S/C23H23N3O5/c1-2-11-31-23(30)26-19(14-21(28)29)20(27)8-7-17-12-15-5-3-4-6-16(15)13-18(17)22-24-9-10-25-22/h2-6,9-10,12-13,19H,1,7-8,11,14H2,(H,24,25)(H,26,30)(H,28,29)/t19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Kon				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284728 (3-Allyloxycarbonylamino-5-(methyl-phenethyl-amino)...) Show SMILES CN(CCc1ccccc1)CC(=O)[C@H](CC(O)=O)NC(=O)OCC=C Show InChI InChI=1S/C18H24N2O5/c1-3-11-25-18(24)19-15(12-17(22)23)16(21)13-20(2)10-9-14-7-5-4-6-8-14/h3-8,15H,1,9-13H2,2H3,(H,19,24)(H,22,23)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284721 (3-Allyloxycarbonylamino-5-benzylamino-4-oxo-pentan...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CNCc1ccccc1 Show InChI InChI=1S/C16H20N2O5/c1-2-8-23-16(22)18-13(9-15(20)21)14(19)11-17-10-12-6-4-3-5-7-12/h2-7,13,17H,1,8-11H2,(H,18,22)(H,20,21)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284720 (3-Allyloxycarbonylamino-4-oxo-8-phenyl-octanoic ac...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CCCCc1ccccc1 Show InChI InChI=1S/C18H23NO5/c1-2-12-24-18(23)19-15(13-17(21)22)16(20)11-7-6-10-14-8-4-3-5-9-14/h2-5,8-9,15H,1,6-7,10-13H2,(H,19,23)(H,21,22)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50284730 (3-Allyloxycarbonylamino-5-(benzhydryl-amino)-4-oxo...) Show SMILES OC(=O)C[C@H](NC(=O)OCC=C)C(=O)CNC(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C22H24N2O5/c1-2-13-29-22(28)24-18(14-20(26)27)19(25)15-23-21(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h2-12,18,21,23H,1,13-15H2,(H,24,28)(H,26,27)/t18-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes				Bioorg Med Chem Lett 5: 1405-1408 (1995) Article DOI: 10.1016/0960-894X(95)00231-H BindingDB Entry DOI: 10.7270/Q26T0MKT
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Homo sapiens (Human))	BDBM50193013 (Duvelisib | INK-1147 | INK-1197 | IPI-145) Show SMILES C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r| Show InChI InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	<0.5	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Homo sapiens (Human))	BDBM50193032 (CHEMBL3979343 | US11155556, No. 2) Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12 Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.5	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Homo sapiens (Human))	BDBM50193014 (CHEMBL3942643 | US11155556, No. 9) Show SMILES CCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1 Show InChI InChI=1S/C27H31N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,28,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Homo sapiens (Human))	BDBM150175 (US8980901, 107 | US9149477, Compound 107) Show SMILES CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1 Show InChI InChI=1S/C22H18FN7O/c1-2-15(28-20-18-19(25-11-24-18)26-12-27-20)21-29-16-10-6-9-14(23)17(16)22(31)30(21)13-7-4-3-5-8-13/h3-12,15H,2H2,1H3,(H2,24,25,26,27,28)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank MCE KEGG PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Homo sapiens (Human))	BDBM50193031 (CHEMBL3959351 | US11155556, No. 12) Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12 Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50193017 (CHEMBL3904942 | US11155556, No. 17) Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12 Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50193032 (CHEMBL3979343 | US11155556, No. 2) Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCN(CC3)C(=O)C=C)nc12 Show InChI InChI=1S/C27H29N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50193013 (Duvelisib | INK-1147 | INK-1197 | IPI-145) Show SMILES C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1 |r| Show InChI InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.90	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (Homo sapiens (Human))	BDBM50193017 (CHEMBL3904942 | US11155556, No. 17) Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12 Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50193030 (CHEMBL3950648 | US11155556, No. 14) Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12 Show InChI InChI=1S/C20H20N6O3S/c1-12-4-9-16-15(10-12)19(27)26(3)17-11-22-20(24-18(17)25(16)2)23-13-5-7-14(8-6-13)30(21,28)29/h4-11H,1-3H3,(H2,21,28,29)(H,22,23,24)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50193017 (CHEMBL3904942 | US11155556, No. 17) Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12 Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50193017 (CHEMBL3904942 | US11155556, No. 17) Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(N)(=O)=O)nc12 Show InChI InChI=1S/C19H18N6O3S/c1-24-15-9-4-3-8-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-6-5-7-13(10-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Aurora kinase A (Homo sapiens (Human))	BDBM50337135 (4-((5,11-dimethyl-6-oxo-6,11-dihydro-5H-benzo[e]py...) Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12 Show InChI InChI=1S/C19H18N6O3S/c1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-7-9-13(10-8-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.80	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human Aurora kinase A (E122 to K401 residues) expressed in mammalian expression system by Z'LYTE assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50193031 (CHEMBL3959351 | US11155556, No. 12) Show SMILES CN1c2ccc(C)cc2C(=O)N(C)c2cnc(Nc3cccc(c3)S(=O)(=O)N3CCC(O)CC3)nc12 Show InChI InChI=1S/C25H28N6O4S/c1-16-7-8-21-20(13-16)24(33)30(3)22-15-26-25(28-23(22)29(21)2)27-17-5-4-6-19(14-17)36(34,35)31-11-9-18(32)10-12-31/h4-8,13-15,18,32H,9-12H2,1-3H3,(H,26,27,28)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50193014 (CHEMBL3942643 | US11155556, No. 9) Show SMILES CCC(=O)N1CCN(CC1)S(=O)(=O)c1cccc(Nc2ncc3N(C)C(=O)c4cc(C)ccc4N(C)c3n2)c1 Show InChI InChI=1S/C27H31N7O4S/c1-5-24(35)33-11-13-34(14-12-33)39(37,38)20-8-6-7-19(16-20)29-27-28-17-23-25(30-27)31(3)22-10-9-18(2)15-21(22)26(36)32(23)4/h6-10,15-17H,5,11-14H2,1-4H3,(H,28,29,30)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Aurora kinase B (Homo sapiens (Human))	BDBM50337135 (4-((5,11-dimethyl-6-oxo-6,11-dihydro-5H-benzo[e]py...) Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12 Show InChI InChI=1S/C19H18N6O3S/c1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-7-9-13(10-8-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human Aurora kinase B (D25 to A303 residues) expressed in mammalian expression system by Z'LYTE assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (Homo sapiens (Human))	BDBM50337135 (4-((5,11-dimethyl-6-oxo-6,11-dihydro-5H-benzo[e]py...) Show SMILES CN1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(cc3)S(N)(=O)=O)nc12 Show InChI InChI=1S/C19H18N6O3S/c1-24-15-6-4-3-5-14(15)18(26)25(2)16-11-21-19(23-17(16)24)22-12-7-9-13(10-8-12)29(20,27)28/h3-11H,1-2H3,(H2,20,27,28)(H,21,22,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Dana-Farber Cancer Institute Curated by ChEMBL					Assay Description Inhibition of human PI3Kgamma (S144 to A1102 residues) expressed in mammalian expression system incubated for 60 mins by ADAPTA assay				ACS Med Chem Lett 7: 908-912 (2016) Article DOI: 10.1021/acsmedchemlett.6b00209 BindingDB Entry DOI: 10.7270/Q27P91B0
					More data for this Ligand-Target Pair

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