Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 425.4 BDBM50189375

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

Found 3 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-1 (Homo sapiens (Human))	BDBM50189375 (CHEMBL212981 | N-[(3S)-2-hydroxy-5-oxotetrahydrofu...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)C1(CCCC1)C(=O)NNC(=O)c1cccc2ccccc12 Show InChI InChI=1S/C22H23N3O6/c26-17-12-16(19(28)31-17)23-20(29)22(10-3-4-11-22)21(30)25-24-18(27)15-9-5-7-13-6-1-2-8-14(13)15/h1-2,5-9,16,19,28H,3-4,10-12H2,(H,23,29)(H,24,27)(H,25,30)/t16-,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 PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Procter & Gamble Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of ICE				Bioorg Med Chem Lett 16: 4233-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.076 BindingDB Entry DOI: 10.7270/Q20001RW
					More data for this Ligand-Target Pair
Caspase-8 (Homo sapiens (Human))	BDBM50189375 (CHEMBL212981 | N-[(3S)-2-hydroxy-5-oxotetrahydrofu...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)C1(CCCC1)C(=O)NNC(=O)c1cccc2ccccc12 Show InChI InChI=1S/C22H23N3O6/c26-17-12-16(19(28)31-17)23-20(29)22(10-3-4-11-22)21(30)25-24-18(27)15-9-5-7-13-6-1-2-8-14(13)15/h1-2,5-9,16,19,28H,3-4,10-12H2,(H,23,29)(H,24,27)(H,25,30)/t16-,19?/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	90	n/a	n/a	n/a	n/a	n/a	n/a
Procter & Gamble Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of caspase8				Bioorg Med Chem Lett 16: 4233-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.076 BindingDB Entry DOI: 10.7270/Q20001RW
					More data for this Ligand-Target Pair
Caspase-3 (Homo sapiens (Human))	BDBM50189375 (CHEMBL212981 | N-[(3S)-2-hydroxy-5-oxotetrahydrofu...) Show SMILES OC1OC(=O)C[C@@H]1NC(=O)C1(CCCC1)C(=O)NNC(=O)c1cccc2ccccc12 Show InChI InChI=1S/C22H23N3O6/c26-17-12-16(19(28)31-17)23-20(29)22(10-3-4-11-22)21(30)25-24-18(27)15-9-5-7-13-6-1-2-8-14(13)15/h1-2,5-9,16,19,28H,3-4,10-12H2,(H,23,29)(H,24,27)(H,25,30)/t16-,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 PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Procter & Gamble Pharmaceuticals Curated by ChEMBL					Assay Description Inhibition of caspase3				Bioorg Med Chem Lett 16: 4233-6 (2006) Article DOI: 10.1016/j.bmcl.2006.05.076 BindingDB Entry DOI: 10.7270/Q20001RW
					More data for this Ligand-Target Pair