BDBM16503 CA inhibitor 6::CA074Me::PrNH-tES-Ile-Pro-OMe::epoxysuccinyl derivative 6::methyl (2S)-1-[(2S,3S)-3-methyl-2-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]formamido}pentanoyl]pyrrolidine-2-carboxylate::methyl N-{[(2S,3S)-3-(propylcarbamoyl)oxiran-2-yl]carbonyl}-L-isoleucyl-L-prolinate

SMILES: [H][C@@]1(O[C@]1([H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC)C(=O)NCCC

InChI Key: InChIKey=XGWSRLSPWIEMLQ-YTFOTSKYSA-N

Data: 2 IC50

PDB links: 1 PDB ID matches this monomer. 1 PDB ID contains this monomer as substructures. 1 PDB ID contains inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 16503   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cathepsin B (Homo sapiens (Human))	BDBM16503 (CA inhibitor 6 | CA074Me | PrNH-tES-Ile-Pro-OMe | ...) Show SMILES [H][C@@]1(O[C@]1([H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC)C(=O)NCCC |r| Show InChI InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars	DrugBank PDB Article PubMed	n/a	n/a	80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of cathepsin-B using Z-Arg-Arg AMC as substrate by fluorescence assay				ACS Med Chem Lett 3: 920-924 (2012) Article DOI: 10.1021/ml300197h BindingDB Entry DOI: 10.7270/Q21Z45KS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Cathepsin B (Bos taurus (bovine))	BDBM16503 (CA inhibitor 6 | CA074Me | PrNH-tES-Ile-Pro-OMe | ...) Show SMILES [H][C@@]1(O[C@]1([H])C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)OC)C(=O)NCCC |r| Show InChI InChI=1S/C19H31N3O6/c1-5-9-20-16(23)14-15(28-14)17(24)21-13(11(3)6-2)18(25)22-10-7-8-12(22)19(26)27-4/h11-15H,5-10H2,1-4H3,(H,20,23)(H,21,24)/t11-,12-,13-,14-,15-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase DrugBank KEGG PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6.80E+4	n/a	n/a	n/a	n/a	6.0	40
Osaka University of Pharmaceutical Sciences					Assay Description Inhibitory activities (IC50, concentration of 50% inhibition) of compounds for bovine CB in vitro were determined by monitoring the cleavage of fluor...				J Mol Biol 362: 979-93 (2006) Article DOI: 10.1016/j.jmb.2006.07.070 BindingDB Entry DOI: 10.7270/Q2DF6PGN
					More data for this Ligand-Target Pair				3D Structure (crystal)