Compile Data Set for Download or QSAR

Found 17 hits Enz. Inhib. hit(s) with all data for entry = 50029315   

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))	BDBM10355 ((3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-(4-hydr...) 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 |r| Show InChI InChI=1S/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)/t13-,16-,18-,20-/m0/s1	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	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283345 ((S)-3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydrox...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C23H30I2N4O8/c1-10(2)19(23(37)26-11(3)21(35)28-14(9-30)8-18(32)33)29-22(36)17(27-12(4)31)7-13-5-15(24)20(34)16(25)6-13/h5-6,9-11,14,17,19,34H,7-8H2,1-4H3,(H,26,37)(H,27,31)(H,28,35)(H,29,36)(H,32,33)/t11-,14-,17-,19-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article	7.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283348 ((S)-3-{(S)-2-[(S)-2-(3,3-Dichloro-propionylamino)-...) Show SMILES CC(C)[C@H](NC(=O)CC(Cl)Cl)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C15H23Cl2N3O6/c1-7(2)13(20-11(22)5-10(16)17)15(26)18-8(3)14(25)19-9(6-21)4-12(23)24/h6-10,13H,4-5H2,1-3H3,(H,18,26)(H,19,25)(H,20,22)(H,23,24)/t8-,9-,13-/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	28	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283341 ((S)-3-{(S)-2-[(S)-2-((S)-2-Acetylamino-3-phenyl-pr...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C23H32N4O7/c1-13(2)20(23(34)24-14(3)21(32)26-17(12-28)11-19(30)31)27-22(33)18(25-15(4)29)10-16-8-6-5-7-9-16/h5-9,12-14,17-18,20H,10-11H2,1-4H3,(H,24,34)(H,25,29)(H,26,32)(H,27,33)(H,30,31)/t14-,17-,18-,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	42	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283346 ((S)-3-[(S)-2-({(S)-2-[(S)-2-Acetylamino-3-(4-hydro...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)28(5)14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(25-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,30)(H,26,34)(H,27,35)(H,32,33)/t14-,17-,19-,21-/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	59	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283338 ((S)-3-((S)-2-{(S)-2-[(S)-2-(Acetyl-methyl-amino)-3...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N(C)C(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(24(36)25-14(3)22(34)26-17(12-29)11-20(32)33)27-23(35)19(28(5)15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,36)(H,26,34)(H,27,35)(H,32,33)/t14-,17-,19-,21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283343 (3-((S)-2-{(S)-2-[(S)-2-((S)-Acetylamino)-3-(4-hydr...) 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=NNC(N)=O |w:34.35| Show InChI InChI=1S/C24H35N7O8/c1-12(2)20(30-22(37)18(28-14(4)32)9-15-5-7-17(33)8-6-15)23(38)27-13(3)21(36)29-16(10-19(34)35)11-26-31-24(25)39/h5-8,11-13,16,18,20,33H,9-10H2,1-4H3,(H,27,38)(H,28,32)(H,29,36)(H,30,37)(H,34,35)(H3,25,31,39)/t13-,16-,18-,20-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	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 towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283350 ((S)-3-[(S)-2-((S)-2-Acetylamino-3-methyl-butyrylam...) Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C14H23N3O6/c1-7(2)12(16-9(4)19)14(23)15-8(3)13(22)17-10(6-18)5-11(20)21/h6-8,10,12H,5H2,1-4H3,(H,15,23)(H,16,19)(H,17,22)(H,20,21)/t8-,10-,12-/m0/s1	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	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 towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283349 ((S)-3-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-pheny...) Show SMILES C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C18H23N3O7/c1-10(17(27)21-13(9-22)8-16(25)26)19-18(28)15(20-11(2)23)7-12-3-5-14(24)6-4-12/h3-6,9-10,13,15,24H,7-8H2,1-2H3,(H,19,28)(H,20,23)(H,21,27)(H,25,26)/t10-,13-,15-/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	2.10E+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 towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283342 ((S)-3-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-pheny...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C20H27N3O7/c1-11(2)18(20(30)22-14(10-24)9-17(27)28)23-19(29)16(21-12(3)25)8-13-4-6-15(26)7-5-13/h4-7,10-11,14,16,18,26H,8-9H2,1-3H3,(H,21,25)(H,22,30)(H,23,29)(H,27,28)/t14-,16-,18-/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+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 towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283347 ((S)-3-((S)-2-Acetylamino-propionylamino)-4-oxo-but...) Show SMILES C[C@H](NC(C)=O)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C9H14N2O5/c1-5(10-6(2)13)9(16)11-7(4-12)3-8(14)15/h4-5,7H,3H2,1-2H3,(H,10,13)(H,11,16)(H,14,15)/t5-,7-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG 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 Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50091562 (3-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-ph...) Show SMILES CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](C)C(=O)NCCC(O)=O Show InChI InChI=1S/C22H32N4O7/c1-12(2)19(22(33)24-13(3)20(31)23-10-9-18(29)30)26-21(32)17(25-14(4)27)11-15-5-7-16(28)8-6-15/h5-8,12-13,17,19,28H,9-11H2,1-4H3,(H,23,31)(H,24,33)(H,25,27)(H,26,32)(H,29,30)/t13-,17-,19-/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 Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283344 ((S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-prop...) 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]1COC(=O)C1 Show InChI InChI=1S/C23H32N4O7/c1-12(2)20(23(33)24-13(3)21(31)26-16-10-19(30)34-11-16)27-22(32)18(25-14(4)28)9-15-5-7-17(29)8-6-15/h5-8,12-13,16,18,20,29H,9-11H2,1-4H3,(H,24,33)(H,25,28)(H,26,31)(H,27,32)/t13-,16-,18-,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	>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 Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283340 ((S)-3-[((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydro...) 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)[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(23(35)25-14(3)24(36)28(5)17(12-29)11-20(32)33)27-22(34)19(26-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,35)(H,26,30)(H,27,34)(H,32,33)/t14-,17-,19-,21-/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 Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283352 ((S)-3-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-prop...) Show SMILES CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C15H18N2O6/c1-9(19)16-13(6-10-2-4-12(20)5-3-10)15(23)17-11(8-18)7-14(21)22/h2-5,8,11,13,20H,6-7H2,1H3,(H,16,19)(H,17,23)(H,21,22)/t11-,13-/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 Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283339 ((S)-2-[(S)-2-Acetylamino-3-(4-hydroxy-phenyl)-prop...) 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]1CNC(=O)C1 Show InChI InChI=1S/C23H33N5O6/c1-12(2)20(23(34)25-13(3)21(32)27-16-10-19(31)24-11-16)28-22(33)18(26-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,12-13,16,18,20,30H,9-11H2,1-4H3,(H,24,31)(H,25,34)(H,26,29)(H,27,32)(H,28,33)/t13-,16-,18-,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	>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 Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50283351 ((S)-3-[(S)-2-((S)-2-{[(S)-2-Acetylamino-3-(4-hydro...) Show SMILES CC(C)[C@H](N(C)C(=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 Show InChI InChI=1S/C24H34N4O8/c1-13(2)21(23(35)25-14(3)22(34)27-17(12-29)11-20(32)33)28(5)24(36)19(26-15(4)30)10-16-6-8-18(31)9-7-16/h6-9,12-14,17,19,21,31H,10-11H2,1-5H3,(H,25,35)(H,26,30)(H,27,34)(H,32,33)/t14-,17-,19-,21-/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	5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity towards IL-1 beta converting enzyme (ICE)				Bioorg Med Chem Lett 4: 2359-2364 (1994) Article DOI: 10.1016/0960-894X(94)85040-2 BindingDB Entry DOI: 10.7270/Q2NG4QK5
					More data for this Ligand-Target Pair