Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with all data for entry = 50008211   

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))	BDBM50071542 ((S)-3-(2-Acetylamino-3-methyl-butyrylamino)-5-[2-(...) Show SMILES CC(C)C(NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)Cc1c(Cl)cccc1Cl Show InChI InChI=1S/C20H24Cl2N2O7/c1-10(2)19(23-11(3)25)20(30)24-15(8-17(27)28)16(26)9-31-18(29)7-12-13(21)5-4-6-14(12)22/h4-6,10,15,19H,7-9H2,1-3H3,(H,23,25)(H,24,30)(H,27,28)/t15-,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	PubMed	82	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (resynthesized compound)				Bioorg Med Chem Lett 8: 2309-14 (1999) BindingDB Entry DOI: 10.7270/Q2F47N9K
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50071543 ((S)-3-(2-Acetylamino-3-methyl-butyrylamino)-4-oxo-...) Show SMILES CC(C)C(NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)Cc1c(Cl)ccc(Cl)c1Cl Show InChI InChI=1S/C20H23Cl3N2O7/c1-9(2)19(24-10(3)26)20(31)25-14(7-16(28)29)15(27)8-32-17(30)6-11-12(21)4-5-13(22)18(11)23/h4-5,9,14,19H,6-8H2,1-3H3,(H,24,26)(H,25,31)(H,28,29)/t14-,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	PubMed	113	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (resynthesized compound)				Bioorg Med Chem Lett 8: 2309-14 (1999) BindingDB Entry DOI: 10.7270/Q2F47N9K
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50071541 ((S)-3-(benzyloxycarbonylamino)-4-oxo-5-(3-phenylpr...) Show SMILES OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CCc1ccccc1 Show InChI InChI=1S/C22H23NO7/c24-19(15-29-21(27)12-11-16-7-3-1-4-8-16)18(13-20(25)26)23-22(28)30-14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,23,28)(H,25,26)/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	PubMed	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was tested for binding affinity against N-His (D381E) Interleukin -1 beta converting enzyme				Bioorg Med Chem Lett 8: 2309-14 (1999) BindingDB Entry DOI: 10.7270/Q2F47N9K
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50071542 ((S)-3-(2-Acetylamino-3-methyl-butyrylamino)-5-[2-(...) Show SMILES CC(C)C(NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)Cc1c(Cl)cccc1Cl Show InChI InChI=1S/C20H24Cl2N2O7/c1-10(2)19(23-11(3)25)20(30)24-15(8-17(27)28)16(26)9-31-18(29)7-12-13(21)5-4-6-14(12)22/h4-6,10,15,19H,7-9H2,1-3H3,(H,23,25)(H,24,30)(H,27,28)/t15-,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	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (combinatorially prepared compound)				Bioorg Med Chem Lett 8: 2309-14 (1999) BindingDB Entry DOI: 10.7270/Q2F47N9K
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50071543 ((S)-3-(2-Acetylamino-3-methyl-butyrylamino)-4-oxo-...) Show SMILES CC(C)C(NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)Cc1c(Cl)ccc(Cl)c1Cl Show InChI InChI=1S/C20H23Cl3N2O7/c1-9(2)19(24-10(3)26)20(31)25-14(7-16(28)29)15(27)8-32-17(30)6-11-12(21)4-5-13(22)18(11)23/h4-5,9,14,19H,6-8H2,1-3H3,(H,24,26)(H,25,31)(H,28,29)/t14-,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	PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (combinatorially prepared compound)				Bioorg Med Chem Lett 8: 2309-14 (1999) BindingDB Entry DOI: 10.7270/Q2F47N9K
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50071543 ((S)-3-(2-Acetylamino-3-methyl-butyrylamino)-4-oxo-...) Show SMILES CC(C)C(NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)Cc1c(Cl)ccc(Cl)c1Cl Show InChI InChI=1S/C20H23Cl3N2O7/c1-9(2)19(24-10(3)26)20(31)25-14(7-16(28)29)15(27)8-32-17(30)6-11-12(21)4-5-13(22)18(11)23/h4-5,9,14,19H,6-8H2,1-3H3,(H,24,26)(H,25,31)(H,28,29)/t14-,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	PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (resynthesized compound)				Bioorg Med Chem Lett 8: 2309-14 (1999) BindingDB Entry DOI: 10.7270/Q2F47N9K
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50071542 ((S)-3-(2-Acetylamino-3-methyl-butyrylamino)-5-[2-(...) Show SMILES CC(C)C(NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)COC(=O)Cc1c(Cl)cccc1Cl Show InChI InChI=1S/C20H24Cl2N2O7/c1-10(2)19(23-11(3)25)20(30)24-15(8-17(27)28)16(26)9-31-18(29)7-12-13(21)5-4-6-14(12)22/h4-6,10,15,19H,7-9H2,1-3H3,(H,23,25)(H,24,30)(H,27,28)/t15-,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	PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was tested for binding affinity against N-His (D381E) Interleukin -1 beta converting enzyme				Bioorg Med Chem Lett 8: 2309-14 (1999) BindingDB Entry DOI: 10.7270/Q2F47N9K
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50071545 ((S)-3-Benzyloxycarbonylamino-5-[2-(2,6-dichloro-ph...) Show SMILES OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1c(Cl)cccc1Cl Show InChI InChI=1S/C21H19Cl2NO7/c22-15-7-4-8-16(23)14(15)9-20(28)30-12-18(25)17(10-19(26)27)24-21(29)31-11-13-5-2-1-3-6-13/h1-8,17H,9-12H2,(H,24,29)(H,26,27)/t17-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	742	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (combinatorially prepared compound)				Bioorg Med Chem Lett 8: 2309-14 (1999) BindingDB Entry DOI: 10.7270/Q2F47N9K
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50071544 ((S)-3-Benzyloxycarbonylamino-4-oxo-5-[2-(2,3,6-tri...) Show SMILES OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1c(Cl)ccc(Cl)c1Cl Show InChI InChI=1S/C21H18Cl3NO7/c22-14-6-7-15(23)20(24)13(14)8-19(29)31-11-17(26)16(9-18(27)28)25-21(30)32-10-12-4-2-1-3-5-12/h1-7,16H,8-11H2,(H,25,30)(H,27,28)/t16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	936	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (combinatorially prepared compound)				Bioorg Med Chem Lett 8: 2309-14 (1999) BindingDB Entry DOI: 10.7270/Q2F47N9K
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50071541 ((S)-3-(benzyloxycarbonylamino)-4-oxo-5-(3-phenylpr...) Show SMILES OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CCc1ccccc1 Show InChI InChI=1S/C22H23NO7/c24-19(15-29-21(27)12-11-16-7-3-1-4-8-16)18(13-20(25)26)23-22(28)30-14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,23,28)(H,25,26)/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	PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against N-His (D381E) Interleukin -1 beta converting enzyme (combinatorially prepared compound)				Bioorg Med Chem Lett 8: 2309-14 (1999) BindingDB Entry DOI: 10.7270/Q2F47N9K
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50071541 ((S)-3-(benzyloxycarbonylamino)-4-oxo-5-(3-phenylpr...) Show SMILES OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CCc1ccccc1 Show InChI InChI=1S/C22H23NO7/c24-19(15-29-21(27)12-11-16-7-3-1-4-8-16)18(13-20(25)26)23-22(28)30-14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,23,28)(H,25,26)/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	PubMed	n/a	n/a	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was tested for binding affinity against N-His (D381E) Interleukin -1 beta converting enzyme				Bioorg Med Chem Lett 8: 2309-14 (1999) BindingDB Entry DOI: 10.7270/Q2F47N9K
					More data for this Ligand-Target Pair