Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 620.6 BDBM50213208

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

Found 2 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))	BDBM50213208 (CHEMBL3143890) 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)COc1cc2ccccc2cc1C(N)=O |r| Show InChI InChI=1S/C32H36N4O9/c1-18(2)28(36-32(43)45-16-20-9-5-4-6-10-20)31(42)34-19(3)30(41)35-24(15-27(38)39)25(37)17-44-26-14-22-12-8-7-11-21(22)13-23(26)29(33)40/h4-14,18-19,24,28H,15-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,43)(H,38,39)/t19-,24-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	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 of the compound was determined against ETA receptor in porcine aortic smooth muscle membrane				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50213208 (CHEMBL3143890) 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)COc1cc2ccccc2cc1C(N)=O |r| Show InChI InChI=1S/C32H36N4O9/c1-18(2)28(36-32(43)45-16-20-9-5-4-6-10-20)31(42)34-19(3)30(41)35-24(15-27(38)39)25(37)17-44-26-14-22-12-8-7-11-21(22)13-23(26)29(33)40/h4-14,18-19,24,28H,15-17H2,1-3H3,(H2,33,40)(H,34,42)(H,35,41)(H,36,43)(H,38,39)/t19-,24-,28-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article	n/a	n/a	n/a	n/a	n/a	n/a	4.30	n/a	n/a
TBA Curated by ChEMBL					Assay Description Binding affinity of the compound was determined against ETA receptor in porcine aortic smooth muscle membrane				Bioorg Med Chem Lett 5: 1409-1414 (1995) Article DOI: 10.1016/0960-894X(95)00232-I BindingDB Entry DOI: 10.7270/Q2319VTD
					More data for this Ligand-Target Pair