BDBM50371561 CHEMBL405741

SMILES: COc1ccc(cc1)S(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1

InChI Key: InChIKey=KVJNHGJPSLZMJA-SCAVLVJOSA-N

Data: 2 KI  1 IC50

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 3 hits for monomerid = 50371561   

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
Falcipain-2 (Plasmodium falciparum)	BDBM50371561 (CHEMBL405741) Show SMILES COc1ccc(cc1)S(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:11.11,c:36| Show InChI InChI=1S/C44H38ClF3N4O7S/c1-58-33-19-21-34(22-20-33)60(56,57)25-24-32(18-16-29-10-4-2-5-11-29)49-40(53)27-52-39-15-9-8-14-35(39)41(30-12-6-3-7-13-30)50-38(42(52)54)28-59-43(55)51-37-23-17-31(45)26-36(37)44(46,47)48/h2-15,17,19-26,32,38H,16,18,27-28H2,1H3,(H,49,53)(H,51,55)/t32-,38+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	53	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant falcipain-2				J Med Chem 51: 988-96 (2008) Article DOI: 10.1021/jm701141u BindingDB Entry DOI: 10.7270/Q2SX6F2M
					More data for this Ligand-Target Pair
Cathepsin B (Homo sapiens (Human))	BDBM50371561 (CHEMBL405741) Show SMILES COc1ccc(cc1)S(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:11.11,c:36| Show InChI InChI=1S/C44H38ClF3N4O7S/c1-58-33-19-21-34(22-20-33)60(56,57)25-24-32(18-16-29-10-4-2-5-11-29)49-40(53)27-52-39-15-9-8-14-35(39)41(30-12-6-3-7-13-30)50-38(42(52)54)28-59-43(55)51-37-23-17-31(45)26-36(37)44(46,47)48/h2-15,17,19-26,32,38H,16,18,27-28H2,1H3,(H,49,53)(H,51,55)/t32-,38+/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of human cathepsin B				J Med Chem 51: 988-96 (2008) Article DOI: 10.1021/jm701141u BindingDB Entry DOI: 10.7270/Q2SX6F2M
					More data for this Ligand-Target Pair
Falcipain-2 (Plasmodium falciparum)	BDBM50371561 (CHEMBL405741) Show SMILES COc1ccc(cc1)S(=O)(=O)C=C[C@H](CCc1ccccc1)NC(=O)CN1c2ccccc2C(=N[C@H](COC(=O)Nc2ccc(Cl)cc2C(F)(F)F)C1=O)c1ccccc1 |w:11.11,c:36| Show InChI InChI=1S/C44H38ClF3N4O7S/c1-58-33-19-21-34(22-20-33)60(56,57)25-24-32(18-16-29-10-4-2-5-11-29)49-40(53)27-52-39-15-9-8-14-35(39)41(30-12-6-3-7-13-30)50-38(42(52)54)28-59-43(55)51-37-23-17-31(45)26-36(37)44(46,47)48/h2-15,17,19-26,32,38H,16,18,27-28H2,1H3,(H,49,53)(H,51,55)/t32-,38+/m0/s1	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Messina Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum recombinant falcipain-2				J Med Chem 51: 988-96 (2008) Article DOI: 10.1021/jm701141u BindingDB Entry DOI: 10.7270/Q2SX6F2M
					More data for this Ligand-Target Pair