Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 411.8 BDBM50324938

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))	BDBM50324938 ((R)-2-((S)-4-(2-(3-chlorophenylamino)ethylamino)-2...) Show SMILES CC(C)[C@H](CC(=O)NCCNc1cccc(Cl)c1)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C19H26ClN3O5/c1-12(2)16(19(28)23-15(11-24)9-18(26)27)10-17(25)22-7-6-21-14-5-3-4-13(20)8-14/h3-5,8,11-12,15-16,21H,6-7,9-10H2,1-2H3,(H,22,25)(H,23,28)(H,26,27)/t15-,16-/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	0.950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human ICE				Bioorg Med Chem Lett 20: 5184-90 (2010) Article DOI: 10.1016/j.bmcl.2010.07.004 BindingDB Entry DOI: 10.7270/Q2QZ2B5X
					More data for this Ligand-Target Pair
Caspase-1 (Homo sapiens (Human))	BDBM50324938 ((R)-2-((S)-4-(2-(3-chlorophenylamino)ethylamino)-2...) Show SMILES CC(C)[C@H](CC(=O)NCCNc1cccc(Cl)c1)C(=O)N[C@@H](CC(O)=O)C=O |r| Show InChI InChI=1S/C19H26ClN3O5/c1-12(2)16(19(28)23-15(11-24)9-18(26)27)10-17(25)22-7-6-21-14-5-3-4-13(20)8-14/h3-5,8,11-12,15-16,21H,6-7,9-10H2,1-2H3,(H,22,25)(H,23,28)(H,26,27)/t15-,16-/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	11.2	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of human ICE				Bioorg Med Chem Lett 20: 5184-90 (2010) Article DOI: 10.1016/j.bmcl.2010.07.004 BindingDB Entry DOI: 10.7270/Q2QZ2B5X
					More data for this Ligand-Target Pair