BDBM50507110 CHEMBL4545776

SMILES: Clc1ccc2c(NC(=O)[C@@H](Cc3ccccn3)N(Cc3ccc(cc3)C(=O)c3ccccn3)C2=O)c1

InChI Key: InChIKey=HYHYWUYQRFEFBF-RUZDIDTESA-N

Data: 3 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 = 50507110   

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
Toxin B (Peptoclostridium difficile)	BDBM50507110 (CHEMBL4545776) Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3ccccn3)N(Cc3ccc(cc3)C(=O)c3ccccn3)C2=O)c1 |r| Show InChI InChI=1S/C28H21ClN4O3/c29-20-11-12-22-24(15-20)32-27(35)25(16-21-5-1-3-13-30-21)33(28(22)36)17-18-7-9-19(10-8-18)26(34)23-6-2-4-14-31-23/h1-15,25H,16-17H2,(H,32,35)/t25-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	45	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B glucosyltransferase domain assessed as reduction in UDP-glucose hydro...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047
					More data for this Ligand-Target Pair
Toxin A (Peptoclostridium difficile)	BDBM50507110 (CHEMBL4545776) Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3ccccn3)N(Cc3ccc(cc3)C(=O)c3ccccn3)C2=O)c1 |r| Show InChI InChI=1S/C28H21ClN4O3/c29-20-11-12-22-24(15-20)32-27(35)25(16-21-5-1-3-13-30-21)33(28(22)36)17-18-7-9-19(10-8-18)26(34)23-6-2-4-14-31-23/h1-15,25H,16-17H2,(H,32,35)/t25-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before Tc...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047
					More data for this Ligand-Target Pair
Toxin B (Peptoclostridium difficile)	BDBM50507110 (CHEMBL4545776) Show SMILES Clc1ccc2c(NC(=O)[C@@H](Cc3ccccn3)N(Cc3ccc(cc3)C(=O)c3ccccn3)C2=O)c1 |r| Show InChI InChI=1S/C28H21ClN4O3/c29-20-11-12-22-24(15-20)32-27(35)25(16-21-5-1-3-13-30-21)33(28(22)36)17-18-7-9-19(10-8-18)26(34)23-6-2-4-14-31-23/h1-15,25H,16-17H2,(H,32,35)/t25-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
Venenum Biodesign Curated by ChEMBL					Assay Description Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before Tc...				Bioorg Med Chem Lett 28: 3601-3605 (2018) Article DOI: 10.1016/j.bmcl.2018.10.047
					More data for this Ligand-Target Pair