Compile Data Set for Download or QSAR

Found 59 hits with Last Name = 'mullican' and Initial = 'md'   

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))	BDBM50290014 ((S)-2-((S)-2-{(S)-2-[(S)-2-Acetylamino-3-(4-hydrox...) 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)=O Show InChI InChI=1S/C23H32N4O9/c1-11(2)19(22(34)24-12(3)20(32)26-17(23(35)36)10-18(30)31)27-21(33)16(25-13(4)28)9-14-5-7-15(29)8-6-14/h5-8,11-12,16-17,19,29H,9-10H2,1-4H3,(H,24,34)(H,25,28)(H,26,32)(H,27,33)(H,30,31)(H,35,36)/t12-,16-,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 Patents Similars	Article	9	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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					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))	BDBM50290012 ((S)-2-{(S)-2-[(S)-3-Methyl-2-(3-phenyl-propionylam...) Show SMILES CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C21H29N3O7/c1-12(2)18(24-16(25)10-9-14-7-5-4-6-8-14)20(29)22-13(3)19(28)23-15(21(30)31)11-17(26)27/h4-8,12-13,15,18H,9-11H2,1-3H3,(H,22,29)(H,23,28)(H,24,25)(H,26,27)(H,30,31)/t13-,15-,18-/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	54	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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290009 ((S)-3-(2-{3-[2-Acetylamino-2-(4-hydroxy-phenyl)-ac...) Show SMILES CC(=O)NC(C(=O)Nc1ccc(Cc2ccccc2)n(CC(=O)N[C@@H](CC(O)=O)C=O)c1=O)c1ccc(O)cc1 Show InChI InChI=1S/C28H28N4O8/c1-17(34)29-26(19-7-10-22(35)11-8-19)27(39)31-23-12-9-21(13-18-5-3-2-4-6-18)32(28(23)40)15-24(36)30-20(16-33)14-25(37)38/h2-12,16,20,26,35H,13-15H2,1H3,(H,29,34)(H,30,36)(H,31,39)(H,37,38)/t20-,26?/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	54	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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50058529 ((S)-2-[(S)-2-((S)-2-Benzyloxycarbonylamino-3-methy...) 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)=O Show InChI InChI=1S/C20H27N3O8/c1-11(2)16(23-20(30)31-10-13-7-5-4-6-8-13)18(27)21-12(3)17(26)22-14(19(28)29)9-15(24)25/h4-8,11-12,14,16H,9-10H2,1-3H3,(H,21,27)(H,22,26)(H,23,30)(H,24,25)(H,28,29)/t12-,14-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Patents Similars	Article	55	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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					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))	BDBM50111802 (1N-[2-hydroxy-5-oxo-(3S)-dihydro-3-furanyl]-2-[2-o...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)CN1c2ccccc2N(C[C@H](NC(=O)c2ccccc2)C1=O)C(=O)CCc1ccccc1 Show InChI InChI=1S/C31H30N4O7/c36-26(32-22-17-28(38)42-31(22)41)19-35-25-14-8-7-13-24(25)34(27(37)16-15-20-9-3-1-4-10-20)18-23(30(35)40)33-29(39)21-11-5-2-6-12-21/h1-14,22-23,31,41H,15-19H2,(H,32,36)(H,33,39)/t22-,23-,31?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	90	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Vertex Pharmaceuticals, Inc. Curated by ChEMBL					Assay Description Compound was tested for inhibitory activity against IL-1 beta converting enzyme				Bioorg Med Chem Lett 12: 1225-7 (2002) BindingDB Entry DOI: 10.7270/Q2F47NGT
					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))	BDBM50290006 ((S)-3-{2-[6-Benzyl-2-oxo-3-(3-phenyl-propionylamin...) Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O)C=O Show InChI InChI=1S/C27H27N3O6/c31-18-21(16-26(34)35)28-25(33)17-30-22(15-20-9-5-2-6-10-20)12-13-23(27(30)36)29-24(32)14-11-19-7-3-1-4-8-19/h1-10,12-13,18,21H,11,14-17H2,(H,28,33)(H,29,32)(H,34,35)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	150	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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290015 ((S)-4-Oxo-3-{(S)-2-[2-oxo-3-(3-phenyl-propionylami...) Show SMILES C[C@@H](C(=O)N[C@@H](CC(O)=O)C=O)n1cccc(NC(=O)CCc2ccccc2)c1=O Show InChI InChI=1S/C21H23N3O6/c1-14(20(29)22-16(13-25)12-19(27)28)24-11-5-8-17(21(24)30)23-18(26)10-9-15-6-3-2-4-7-15/h2-8,11,13-14,16H,9-10,12H2,1H3,(H,22,29)(H,23,26)(H,27,28)/t14-,16-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	150	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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					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))	BDBM50290011 ((S)-4-Oxo-3-{2-[2-oxo-6-phenyl-3-(3-phenyl-propion...) Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(ccc(NC(=O)CCc2ccccc2)c1=O)-c1ccccc1)C=O Show InChI InChI=1S/C26H25N3O6/c30-17-20(15-25(33)34)27-24(32)16-29-22(19-9-5-2-6-10-19)13-12-21(26(29)35)28-23(31)14-11-18-7-3-1-4-8-18/h1-10,12-13,17,20H,11,14-16H2,(H,27,32)(H,28,31)(H,33,34)/t20-/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	900	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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290005 ((S)-3-{2-[6-Benzyl-2-oxo-3-(3-phenyl-propionylamin...) Show SMILES CC(C(=O)N[C@@H](CC(O)=O)C=O)n1c(Cc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O Show InChI InChI=1S/C28H29N3O6/c1-19(27(36)29-22(18-32)17-26(34)35)31-23(16-21-10-6-3-7-11-21)13-14-24(28(31)37)30-25(33)15-12-20-8-4-2-5-9-20/h2-11,13-14,18-19,22H,12,15-17H2,1H3,(H,29,36)(H,30,33)(H,34,35)/t19?,22-/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	970	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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290007 ((S)-3-{2-[6-Butyl-2-oxo-3-(3-phenyl-propionylamino...) Show SMILES CCCCc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C24H29N3O6/c1-2-3-9-19-11-12-20(26-21(29)13-10-17-7-5-4-6-8-17)24(33)27(19)15-22(30)25-18(16-28)14-23(31)32/h4-8,11-12,16,18H,2-3,9-10,13-15H2,1H3,(H,25,30)(H,26,29)(H,31,32)/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+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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290013 ((S)-4-Oxo-3-{2-[2-oxo-6-phenethyl-3-(3-phenyl-prop...) Show SMILES OC(=O)C[C@H](NC(=O)Cn1c(CCc2ccccc2)ccc(NC(=O)CCc2ccccc2)c1=O)C=O Show InChI InChI=1S/C28H29N3O6/c32-19-22(17-27(35)36)29-26(34)18-31-23(13-11-20-7-3-1-4-8-20)14-15-24(28(31)37)30-25(33)16-12-21-9-5-2-6-10-21/h1-10,14-15,19,22H,11-13,16-18H2,(H,29,34)(H,30,33)(H,35,36)/t22-/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	1.20E+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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290016 ((S)-2-[2-((S)-2-Benzyloxycarbonylamino-3-methyl-bu...) Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(O)=O Show InChI InChI=1S/C19H25N3O8/c1-11(2)16(22-19(29)30-10-12-6-4-3-5-7-12)17(26)20-9-14(23)21-13(18(27)28)8-15(24)25/h3-7,11,13,16H,8-10H2,1-2H3,(H,20,26)(H,21,23)(H,22,29)(H,24,25)(H,27,28)/t13-,16-/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	1.30E+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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					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))	BDBM50290008 ((S)-3-{2-[6-Methyl-2-oxo-3-(3-phenyl-propionylamin...) Show SMILES Cc1ccc(NC(=O)CCc2ccccc2)c(=O)n1CC(=O)N[C@@H](CC(O)=O)C=O Show InChI InChI=1S/C21H23N3O6/c1-14-7-9-17(23-18(26)10-8-15-5-3-2-4-6-15)21(30)24(14)12-19(27)22-16(13-25)11-20(28)29/h2-7,9,13,16H,8,10-12H2,1H3,(H,22,27)(H,23,26)(H,28,29)/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	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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50290010 ((S)-4-Oxo-3-{2-[2-oxo-3-(3-phenyl-propionylamino)-...) Show SMILES OC(=O)C[C@H](NC(=O)Cn1cccc(NC(=O)CCc2ccccc2)c1=O)C=O Show InChI InChI=1S/C20H21N3O6/c24-13-15(11-19(27)28)21-18(26)12-23-10-4-7-16(20(23)29)22-17(25)9-8-14-5-2-1-3-6-14/h1-7,10,13,15H,8-9,11-12H2,(H,21,26)(H,22,25)(H,27,28)/t15-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article	4.80E+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				Bioorg Med Chem Lett 7: 2181-2186 (1997) Article DOI: 10.1016/S0960-894X(97)00394-6 BindingDB Entry DOI: 10.7270/Q2VH5NT2
					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))	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))	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))	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))	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))	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))	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
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50046912 (5-[2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-vinyl]-3...) Show SMILES CC(C)(C)c1cc(C=Cc2n[nH]c(=O)o2)cc(c1O)C(C)(C)C |w:7.6| Show InChI InChI=1S/C18H24N2O3/c1-17(2,3)12-9-11(7-8-14-19-20-16(22)23-14)10-13(15(12)21)18(4,5)6/h7-10,21H,1-6H3,(H,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	210	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50046915 (5-[2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-vinyl]-3...) Show SMILES CC(C)(C)c1cc(C=Cc2nnc(S)o2)cc(c1O)C(C)(C)C |w:7.6| Show InChI InChI=1S/C18H24N2O2S/c1-17(2,3)12-9-11(7-8-14-19-20-16(23)22-14)10-13(15(12)21)18(4,5)6/h7-10,21H,1-6H3,(H,20,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	580	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50046906 (4-(5-Amino-[1,3,4]oxadiazol-2-yl)-2,6-di-tert-buty...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(N)o1 Show InChI InChI=1S/C16H23N3O2/c1-15(2,3)10-7-9(13-18-19-14(17)21-13)8-11(12(10)20)16(4,5)6/h7-8,20H,1-6H3,(H2,17,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	700	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50075534 (5-(3,5-Di-tert-butyl-4-methoxy-phenyl)-[1,3,4]thia...) Show SMILES COc1c(cc(cc1C(C)(C)C)-c1nnc(S)s1)C(C)(C)C Show InChI InChI=1S/C17H24N2OS2/c1-16(2,3)11-8-10(14-18-19-15(21)22-14)9-12(13(11)20-7)17(4,5)6/h8-9H,1-7H3,(H,19,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	920	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Tested for inhibition of 5-LO by measuring the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50046916 (4-[2-(5-Amino-[1,3,4]oxadiazol-2-yl)-vinyl]-2,6-di...) Show SMILES CC(C)(C)c1cc(\C=C\c2nnc(N)o2)cc(c1O)C(C)(C)C Show InChI InChI=1S/C18H25N3O2/c1-17(2,3)12-9-11(7-8-14-20-21-16(19)23-14)10-13(15(12)22)18(4,5)6/h7-10,22H,1-6H3,(H2,19,21)/b8-7+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50046902 (2,6-Di-tert-butyl-4-(5-methylsulfanyl-[1,3,4]thiad...) Show SMILES CSc1nnc(s1)-c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C Show InChI InChI=1S/C17H24N2OS2/c1-16(2,3)11-8-10(14-18-19-15(21-7)22-14)9-12(13(11)20)17(4,5)6/h8-9,20H,1-7H3	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50046904 (5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-3H-[1,3,4]o...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1n[nH]c(=O)o1 Show InChI InChI=1S/C16H22N2O3/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50046910 (4-(5-Amino-[1,3,4]thiadiazol-2-yl)-2,6-di-tert-but...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(N)s1 Show InChI InChI=1S/C16H23N3OS/c1-15(2,3)10-7-9(13-18-19-14(17)21-13)8-11(12(10)20)16(4,5)6/h7-8,20H,1-6H3,(H2,17,19)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50046901 (5-[2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-vinyl]-2...) Show SMILES CC(C)(C)c1cc(C=Cc2n[nH]c(=O)[nH]2)cc(c1O)C(C)(C)C |w:7.6| Show InChI InChI=1S/C18H25N3O2/c1-17(2,3)12-9-11(7-8-14-19-16(23)21-20-14)10-13(15(12)22)18(4,5)6/h7-10,22H,1-6H3,(H2,19,20,21,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50046918 (2,6-Di-tert-butyl-4-[(E)-2-(5-mercapto-[1,3,4]thia...) Show SMILES CC(C)(C)c1cc(C=Cc2nnc(S)s2)cc(c1O)C(C)(C)C |w:7.6| Show InChI InChI=1S/C18H24N2OS2/c1-17(2,3)12-9-11(7-8-14-19-20-16(22)23-14)10-13(15(12)21)18(4,5)6/h7-10,21H,1-6H3,(H,20,22)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Cysteinyl leukotriene receptor 1 (Homo sapiens (Human))	BDBM50002435 (3-Isopropoxy-5-methoxy-benzo[b]thiophene-2-carboxy...) Show SMILES COc1ccc2sc(C(=O)Nc3nnn[nH]3)c(OC(C)C)c2c1 Show InChI InChI=1S/C14H15N5O3S/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14/h4-7H,1-3H3,(H2,15,16,17,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of serum-opsonized zymosan stimulated LTC4/D4 release from human neutrophil				J Med Chem 35: 958-65 (1992) BindingDB Entry DOI: 10.7270/Q25T3JF1
					More data for this Ligand-Target Pair
Cysteinyl leukotriene receptor 1 (Homo sapiens (Human))	BDBM50002435 (3-Isopropoxy-5-methoxy-benzo[b]thiophene-2-carboxy...) Show SMILES COc1ccc2sc(C(=O)Nc3nnn[nH]3)c(OC(C)C)c2c1 Show InChI InChI=1S/C14H15N5O3S/c1-7(2)22-11-9-6-8(21-3)4-5-10(9)23-12(11)13(20)15-14-16-18-19-17-14/h4-7H,1-3H3,(H2,15,16,17,18,19,20)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Compound was evaluated for the inhibition of serum-opsonized zymosan stimulated LTC4/D4 release from human neutrophil				J Med Chem 35: 958-65 (1992) BindingDB Entry DOI: 10.7270/Q25T3JF1
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50008964 (2,6-Di-tert-butyl-4-[2-(3-methyl-isoxazol-5-yl)-vi...) Show SMILES Cc1cc(\C=C\c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)on1 Show InChI InChI=1S/C20H27NO2/c1-13-10-15(23-21-13)9-8-14-11-16(19(2,3)4)18(22)17(12-14)20(5,6)7/h8-12,22H,1-7H3/b9-8+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50046917 (5-[2-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-vinyl]-2...) Show SMILES CC(C)(C)c1cc(C=Cc2n[nH]c(=S)[nH]2)cc(c1O)C(C)(C)C |w:7.6| Show InChI InChI=1S/C18H25N3OS/c1-17(2,3)12-9-11(7-8-14-19-16(23)21-20-14)10-13(15(12)22)18(4,5)6/h7-10,22H,1-6H3,(H2,19,20,21,23)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	2.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50008950 (3-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-dihydr...) Show SMILES CC(C)(C)c1cc(\C=C2/CCOC2=O)cc(c1O)C(C)(C)C Show InChI InChI=1S/C19H26O3/c1-18(2,3)14-10-12(9-13-7-8-22-17(13)21)11-15(16(14)20)19(4,5)6/h9-11,20H,7-8H2,1-6H3/b13-9+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Tested for inhibition of 5-LO by measuring the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50003127 (CHEMBL122193 | CHEMBL1626562 | CHEMBL16659 | choli...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)s1 Show InChI InChI=1S/C16H22N2OS2/c1-15(2,3)10-7-9(13-17-18-14(20)21-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,20)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50008954 (3-(3,5-Di-tert-butyl-4-hydroxy-benzylidene)-1-meth...) Show SMILES CON1CC\C(=C/c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)C1=O Show InChI InChI=1S/C20H29NO3/c1-19(2,3)15-11-13(12-16(17(15)22)20(4,5)6)10-14-8-9-21(24-7)18(14)23/h10-12,22H,8-9H2,1-7H3/b14-10+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	PubMed	n/a	n/a	4.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Tested for inhibition of 5-LO by measuring the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50046908 (5-(3,5-Di-tert-butyl-4-hydroxy-phenyl)-2,4-dihydro...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1n[nH]c(=O)[nH]1 Show InChI InChI=1S/C16H23N3O2/c1-15(2,3)10-7-9(13-17-14(21)19-18-13)8-11(12(10)20)16(4,5)6/h7-8,20H,1-6H3,(H2,17,18,19,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	PubMed	n/a	n/a	4.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase (Rattus norvegicus)	BDBM50046911 (2,6-Di-tert-butyl-4-(5-mercapto-[1,3,4]oxadiazol-2...) Show SMILES CC(C)(C)c1cc(cc(c1O)C(C)(C)C)-c1nnc(S)o1 Show InChI InChI=1S/C16H22N2O2S/c1-15(2,3)10-7-9(13-17-18-14(21)20-13)8-11(12(10)19)16(4,5)6/h7-8,19H,1-6H3,(H,18,21)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	n/a	n/a	4.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Warner-Lambert Company Curated by ChEMBL					Assay Description Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells				J Med Chem 36: 1090-9 (1993) BindingDB Entry DOI: 10.7270/Q20P10PV
					More data for this Ligand-Target Pair

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