Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for entry = 1247   

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-3 (Homo sapiens (Human))	BDBM10246 ((4S)-4-{[(1S)-1-{[(2S)-1-carboxy-3-oxopropan-2-yl]...) Show SMILES CC(C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C20H30N4O11/c1-9(2)17(20(35)22-11(8-25)6-15(29)30)24-18(33)12(4-5-14(27)28)23-19(34)13(7-16(31)32)21-10(3)26/h8-9,11-13,17H,4-7H2,1-3H3,(H,21,26)(H,22,35)(H,23,34)(H,24,33)(H,27,28)(H,29,30)(H,31,32)/t11-,12-,13-,17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10358 (2-[7-methyl-12-(morpholine-4-sulfonyl)-3,5-dioxo-4...) Show SMILES CC(=O)OCCN1C(=O)c2c(C1=O)c1cc(ccc1nc2C)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C20H21N3O7S/c1-12-17-18(20(26)23(19(17)25)7-10-30-13(2)24)15-11-14(3-4-16(15)21-12)31(27,28)22-5-8-29-9-6-22/h3-4,11H,5-10H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10360 (2-[12-(morpholine-4-sulfonyl)-3,5-dioxo-7-phenyl-4...) Show SMILES CC(=O)OCCN1C(=O)c2c(C1=O)c1cc(ccc1nc2-c1ccccc1)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C25H23N3O7S/c1-16(29)35-14-11-28-24(30)21-19-15-18(36(32,33)27-9-12-34-13-10-27)7-8-20(19)26-23(22(21)25(28)31)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	27	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10362 (2-[12-(morpholine-4-sulfonyl)-3,5-dioxo-7-[(E)-2-[...) Show SMILES CC(=O)OCCN1C(=O)c2c(C1=O)c1cc(ccc1nc2\C=C\c1ccc(cc1)C(F)(F)F)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C28H24F3N3O7S/c1-17(35)41-15-12-34-26(36)24-21-16-20(42(38,39)33-10-13-40-14-11-33)7-9-22(21)32-23(25(24)27(34)37)8-4-18-2-5-19(6-3-18)28(29,30)31/h2-9,16H,10-15H2,1H3/b8-4+	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10374 (2-[12-(morpholine-4-sulfonyl)-3,5-dioxo-7-(pyridin...) Show SMILES CC(=O)OCCN1C(=O)c2c(C1=O)c1cc(ccc1nc2-c1cccnc1)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C24H22N4O7S/c1-15(29)35-12-9-28-23(30)20-18-13-17(36(32,33)27-7-10-34-11-8-27)4-5-19(18)26-22(21(20)24(28)31)16-3-2-6-25-14-16/h2-6,13-14H,7-12H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10373 (2-[7-(3-chloro-4-fluorophenyl)-12-(morpholine-4-su...) Show SMILES CC(=O)OCCN1C(=O)c2c(C1=O)c1cc(ccc1nc2-c1ccc(F)c(Cl)c1)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C25H21ClFN3O7S/c1-14(31)37-11-8-30-24(32)21-17-13-16(38(34,35)29-6-9-36-10-7-29)3-5-20(17)28-23(22(21)25(30)33)15-2-4-19(27)18(26)12-15/h2-5,12-13H,6-11H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	33	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10361 (2-[7-(furan-2-yl)-12-(morpholine-4-sulfonyl)-3,5-d...) Show SMILES CC(=O)OCCN1C(=O)c2c(C1=O)c1cc(ccc1nc2-c1ccco1)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C23H21N3O8S/c1-14(27)33-12-8-26-22(28)19-16-13-15(35(30,31)25-6-10-32-11-7-25)4-5-17(16)24-21(20(19)23(26)29)18-3-2-9-34-18/h2-5,9,13H,6-8,10-12H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	36	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10359 (2-[12-(morpholine-4-sulfonyl)-3,5-dioxo-7-(propan-...) Show SMILES CC(C)c1nc2ccc(cc2c2C(=O)N(CCOC(C)=O)C(=O)c12)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C22H25N3O7S/c1-13(2)20-19-18(21(27)25(22(19)28)8-11-32-14(3)26)16-12-15(4-5-17(16)23-20)33(29,30)24-6-9-31-10-7-24/h4-5,12-13H,6-11H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10372 (2-{7-[4-(dimethylcarbamoyl)phenyl]-12-(morpholine-...) Show SMILES CN(C)C(=O)c1ccc(cc1)-c1nc2ccc(cc2c2C(=O)N(CCOC(C)=O)C(=O)c12)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C28H28N4O8S/c1-17(33)40-15-12-32-27(35)23-21-16-20(41(37,38)31-10-13-39-14-11-31)8-9-22(21)29-25(24(23)28(32)36)18-4-6-19(7-5-18)26(34)30(2)3/h4-9,16H,10-15H2,1-3H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	58	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10365 (pyrrolo[3,4-c]-quinoline-1,3-dione 21a) Show SMILES CC(=O)OCCN1C(=O)c2c(C1=O)c1cc(ccc1nc2SC(N)=N)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C20H21N5O7S2/c1-11(26)32-9-6-25-18(27)15-13-10-12(34(29,30)24-4-7-31-8-5-24)2-3-14(13)23-17(33-20(21)22)16(15)19(25)28/h2-3,10H,4-9H2,1H3,(H3,21,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	255	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10364 (2-[7-chloro-12-(morpholine-4-sulfonyl)-3,5-dioxo-4...) Show SMILES CC(=O)OCCN1C(=O)c2c(C1=O)c1cc(ccc1nc2Cl)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C19H18ClN3O7S/c1-11(24)30-9-6-23-18(25)15-13-10-12(31(27,28)22-4-7-29-8-5-22)2-3-14(13)21-17(20)16(15)19(23)26/h2-3,10H,4-9H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	294	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10370 (methyl 2-({4-[2-(acetyloxy)ethyl]-12-(morpholine-4...) Show SMILES COC(=O)CS(=O)c1nc2ccc(cc2c2C(=O)N(CCOC(C)=O)C(=O)c12)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C22H23N3O10S2/c1-13(26)35-10-7-25-21(28)18-15-11-14(37(31,32)24-5-8-34-9-6-24)3-4-16(15)23-20(19(18)22(25)29)36(30)12-17(27)33-2/h3-4,11H,5-10,12H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	352	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10371 (methyl 2-({4-[2-(acetyloxy)ethyl]-12-(morpholine-4...) Show SMILES COC(=O)CS(=O)(=O)c1nc2ccc(cc2c2C(=O)N(CCOC(C)=O)C(=O)c12)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C22H23N3O11S2/c1-13(26)36-10-7-25-21(28)18-15-11-14(38(32,33)24-5-8-35-9-6-24)3-4-16(15)23-20(19(18)22(25)29)37(30,31)12-17(27)34-2/h3-4,11H,5-10,12H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	362	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10366 (methyl 2-({4-[2-(acetyloxy)ethyl]-12-(morpholine-4...) Show SMILES COC(=O)CSc1nc2ccc(cc2c2C(=O)N(CCOC(C)=O)C(=O)c12)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C22H23N3O9S2/c1-13(26)34-10-7-25-21(28)18-15-11-14(36(30,31)24-5-8-33-9-6-24)3-4-16(15)23-20(19(18)22(25)29)35-12-17(27)32-2/h3-4,11H,5-10,12H2,1-2H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.29E+3	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10368 (1,4-diethyl (2R)-2-({4-[2-(acetyloxy)ethyl]-12-(mo...) Show SMILES CCOC(=O)C[C@@H](Nc1nc2ccc(cc2c2C(=O)N(CCOC(C)=O)C(=O)c12)S(=O)(=O)N1CCOCC1)C(=O)OCC |r| Show InChI InChI=1S/C27H32N4O11S/c1-4-40-21(33)15-20(27(36)41-5-2)29-24-23-22(25(34)31(26(23)35)10-13-42-16(3)32)18-14-17(6-7-19(18)28-24)43(37,38)30-8-11-39-12-9-30/h6-7,14,20H,4-5,8-13,15H2,1-3H3,(H,28,29)/t20-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.19E+3	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10363 (2-[7-hydroxy-12-(morpholine-4-sulfonyl)-3,5-dioxo-...) Show SMILES CC(=O)OCCN1C(=O)c2c(C1=O)c(=O)[nH]c1ccc(cc21)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C19H19N3O8S/c1-11(23)30-9-6-22-18(25)15-13-10-12(31(27,28)21-4-7-29-8-5-21)2-3-14(13)20-17(24)16(15)19(22)26/h2-3,10H,4-9H2,1H3,(H,20,24)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.09E+4	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10367 (2-[7-(morpholin-4-yl)-12-(morpholine-4-sulfonyl)-3...) Show SMILES CC(=O)OCCN1C(=O)c2c(C1=O)c1cc(ccc1nc2N1CCOCC1)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C23H26N4O8S/c1-15(28)35-13-8-27-22(29)19-17-14-16(36(31,32)26-6-11-34-12-7-26)2-3-18(17)24-21(20(19)23(27)30)25-4-9-33-10-5-25/h2-3,14H,4-13H2,1H3	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.54E+4	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM10369 (2-{7-[(3-chloro-4-fluorophenyl)amino]-12-(morpholi...) Show SMILES CC(=O)OCCN1C(=O)c2c(C1=O)c1cc(ccc1nc2Nc1ccc(F)c(Cl)c1)S(=O)(=O)N1CCOCC1 Show InChI InChI=1S/C25H22ClFN4O7S/c1-14(32)38-11-8-31-24(33)21-17-13-16(39(35,36)30-6-9-37-10-7-30)3-5-20(17)29-23(22(21)25(31)34)28-15-2-4-19(27)18(26)12-15/h2-5,12-13H,6-11H2,1H3,(H,28,29)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.79E+4	n/a	n/a	n/a	n/a	7.5	22
Chemical Diversity Research Institute					Assay Description The substrate peptides terminating in AMC are processed by caspases with or without inhibitors. The amount of AMC released was determined by using a ...				J Med Chem 48: 3680-3 (2005) Article DOI: 10.1021/jm048987t BindingDB Entry DOI: 10.7270/Q2QC01QR
					More data for this Ligand-Target Pair