Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50047501   

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-7 (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	PDB Article PubMed	n/a	n/a	60	n/a	n/a	n/a	n/a	n/a	n/a
The Fifth Affiliated Hospital of Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of His-tagged human recombinant caspase 7 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AM...				Bioorg Med Chem Lett 26: 3195-201 (2016) Article DOI: 10.1016/j.bmcl.2016.04.031 BindingDB Entry DOI: 10.7270/Q2X350CV
					More data for this Ligand-Target Pair				3D Structure (crystal)
Caspase-7 (Homo sapiens (Human))	BDBM50171506 (CHEMBL3805942) Show SMILES CN1C(=O)\C(=N/NC(=O)c2ccc(nc2C)-c2cccc(Cl)c2)c2ccccc12 Show InChI InChI=1S/C22H17ClN4O2/c1-13-16(10-11-18(24-13)14-6-5-7-15(23)12-14)21(28)26-25-20-17-8-3-4-9-19(17)27(2)22(20)29/h3-12H,1-2H3,(H,26,28)/b25-20-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Fifth Affiliated Hospital of Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of His-tagged human recombinant caspase 7 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AM...				Bioorg Med Chem Lett 26: 3195-201 (2016) Article DOI: 10.1016/j.bmcl.2016.04.031 BindingDB Entry DOI: 10.7270/Q2X350CV
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50171526 (CHEMBL3805744) Show SMILES CN1C(=O)\C(=N/NC(=O)c2ccc(nc2C)-c2ccc(F)cc2)c2ccccc12 Show InChI InChI=1S/C22H17FN4O2/c1-13-16(11-12-18(24-13)14-7-9-15(23)10-8-14)21(28)26-25-20-17-5-3-4-6-19(17)27(2)22(20)29/h3-12H,1-2H3,(H,26,28)/b25-20-	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	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Fifth Affiliated Hospital of Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of His-tagged human recombinant caspase 7 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AM...				Bioorg Med Chem Lett 26: 3195-201 (2016) Article DOI: 10.1016/j.bmcl.2016.04.031 BindingDB Entry DOI: 10.7270/Q2X350CV
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50171533 (CHEMBL3805517) Show SMILES COc1cccc(c1)-c1ccc(C(=O)N\N=C2/C(=O)N(C)c3ccccc23)c(C)n1 Show InChI InChI=1S/C23H20N4O3/c1-14-17(11-12-19(24-14)15-7-6-8-16(13-15)30-3)22(28)26-25-21-18-9-4-5-10-20(18)27(2)23(21)29/h4-13H,1-3H3,(H,26,28)/b25-21-	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	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Fifth Affiliated Hospital of Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of His-tagged human recombinant caspase 7 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AM...				Bioorg Med Chem Lett 26: 3195-201 (2016) Article DOI: 10.1016/j.bmcl.2016.04.031 BindingDB Entry DOI: 10.7270/Q2X350CV
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50171563 (CHEMBL3805045) Show SMILES COc1ccccc1-c1ccc(C(=O)N\N=C2/C(=O)N(C)c3ccccc23)c(C)n1 Show InChI InChI=1S/C23H20N4O3/c1-14-15(12-13-18(24-14)16-8-5-7-11-20(16)30-3)22(28)26-25-21-17-9-4-6-10-19(17)27(2)23(21)29/h4-13H,1-3H3,(H,26,28)/b25-21-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Fifth Affiliated Hospital of Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of His-tagged human recombinant caspase 7 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AM...				Bioorg Med Chem Lett 26: 3195-201 (2016) Article DOI: 10.1016/j.bmcl.2016.04.031 BindingDB Entry DOI: 10.7270/Q2X350CV
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50171564 (CHEMBL3805555) Show SMILES COc1ccc(cc1OC)-c1ccc(C(=O)N\N=C2/C(=O)N(C)c3ccccc23)c(C)n1 Show InChI InChI=1S/C24H22N4O4/c1-14-16(10-11-18(25-14)15-9-12-20(31-3)21(13-15)32-4)23(29)27-26-22-17-7-5-6-8-19(17)28(2)24(22)30/h5-13H,1-4H3,(H,27,29)/b26-22-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Fifth Affiliated Hospital of Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of His-tagged human recombinant caspase 7 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AM...				Bioorg Med Chem Lett 26: 3195-201 (2016) Article DOI: 10.1016/j.bmcl.2016.04.031 BindingDB Entry DOI: 10.7270/Q2X350CV
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50171503 (CHEMBL3805109) Show SMILES CN1C(=O)\C(=N/NC(=O)c2ccc(nc2C)-c2ccccc2[N+]([O-])=O)c2ccccc12 Show InChI InChI=1S/C22H17N5O4/c1-13-14(11-12-17(23-13)15-7-3-6-10-19(15)27(30)31)21(28)25-24-20-16-8-4-5-9-18(16)26(2)22(20)29/h3-12H,1-2H3,(H,25,28)/b24-20-	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Fifth Affiliated Hospital of Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of His-tagged human recombinant caspase 7 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AM...				Bioorg Med Chem Lett 26: 3195-201 (2016) Article DOI: 10.1016/j.bmcl.2016.04.031 BindingDB Entry DOI: 10.7270/Q2X350CV
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50171532 (CHEMBL3805972) Show SMILES COc1ccc(cc1)-c1ccc(C(=O)N\N=C2/C(=O)N(C)c3ccccc23)c(C)n1 Show InChI InChI=1S/C23H20N4O3/c1-14-17(12-13-19(24-14)15-8-10-16(30-3)11-9-15)22(28)26-25-21-18-6-4-5-7-20(18)27(2)23(21)29/h4-13H,1-3H3,(H,26,28)/b25-21-	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	>2.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Fifth Affiliated Hospital of Guangzhou Medical University Curated by ChEMBL					Assay Description Inhibition of His-tagged human recombinant caspase 7 expressed in Escherichia coli using acetyl-Asp-Glu-Val-Asp-7- amido-4-methylcoumarin (Ac-DEVD-AM...				Bioorg Med Chem Lett 26: 3195-201 (2016) Article DOI: 10.1016/j.bmcl.2016.04.031 BindingDB Entry DOI: 10.7270/Q2X350CV
					More data for this Ligand-Target Pair