Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 566.6 BDBM50160954

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   

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))	BDBM50160954 ((S)-5-[(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-ami...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C27H34N8O6/c1-3-22(35-11-9-29-25(27(35)40)30-13-21-17(2)32-41-33-21)26(39)31-20(12-24(37)38)23(36)14-28-16-34-10-8-18-6-4-5-7-19(18)15-34/h4-7,9,11,20,22,28H,3,8,10,12-16H2,1-2H3,(H,29,30)(H,31,39)(H,37,38)/t20-,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 PubMed	n/a	n/a	0.0130	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50160954 ((S)-5-[(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-ami...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C27H34N8O6/c1-3-22(35-11-9-29-25(27(35)40)30-13-21-17(2)32-41-33-21)26(39)31-20(12-24(37)38)23(36)14-28-16-34-10-8-18-6-4-5-7-19(18)15-34/h4-7,9,11,20,22,28H,3,8,10,12-16H2,1-2H3,(H,29,30)(H,31,39)(H,37,38)/t20-,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 PubMed	n/a	n/a	0.0130	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
					More data for this Ligand-Target Pair
Caspase-7 (Homo sapiens (Human))	BDBM50160954 ((S)-5-[(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-ami...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C27H34N8O6/c1-3-22(35-11-9-29-25(27(35)40)30-13-21-17(2)32-41-33-21)26(39)31-20(12-24(37)38)23(36)14-28-16-34-10-8-18-6-4-5-7-19(18)15-34/h4-7,9,11,20,22,28H,3,8,10,12-16H2,1-2H3,(H,29,30)(H,31,39)(H,37,38)/t20-,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 PubMed	n/a	n/a	0.0830	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-7 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50160954 ((S)-5-[(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-ami...) Show SMILES CCC(C(=O)N[C@@H](CC(O)=O)C(=O)CNCN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O Show InChI InChI=1S/C27H34N8O6/c1-3-22(35-11-9-29-25(27(35)40)30-13-21-17(2)32-41-33-21)26(39)31-20(12-24(37)38)23(36)14-28-16-34-10-8-18-6-4-5-7-19(18)15-34/h4-7,9,11,20,22,28H,3,8,10,12-16H2,1-2H3,(H,29,30)(H,31,39)(H,37,38)/t20-,22?/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
Merck Frosst Centre for Therapeutic Research Curated by ChEMBL					Assay Description Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells				Bioorg Med Chem Lett 15: 1173-80 (2005) Article DOI: 10.1016/j.bmcl.2004.12.006 BindingDB Entry DOI: 10.7270/Q2D50MGS
					More data for this Ligand-Target Pair