BDBM50507133 CHEMBL4461315

SMILES: Cn1cc(C(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)c2ncccc12

InChI Key: InChIKey=CUVSUWQNNNDWQI-HHHXNRCGSA-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 = 50507133   

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)	BDBM50507133 (CHEMBL4461315) Show SMILES Cn1cc(C(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)c2ncccc12 |r| Show InChI InChI=1S/C31H24ClN5O3/c1-36-18-24(28-26(36)6-4-14-34-28)29(38)20-9-7-19(8-10-20)17-37-27(16-22-5-2-3-13-33-22)30(39)35-25-15-21(32)11-12-23(25)31(37)40/h2-15,18,27H,16-17H2,1H3,(H,35,39)/t27-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	330	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
Toxin A (Peptoclostridium difficile)	BDBM50507133 (CHEMBL4461315) Show SMILES Cn1cc(C(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)c2ncccc12 |r| Show InChI InChI=1S/C31H24ClN5O3/c1-36-18-24(28-26(36)6-4-14-34-28)29(38)20-9-7-19(8-10-20)17-37-27(16-22-5-2-3-13-33-22)30(39)35-25-15-21(32)11-12-23(25)31(37)40/h2-15,18,27H,16-17H2,1H3,(H,35,39)/t27-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30E+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 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)	BDBM50507133 (CHEMBL4461315) Show SMILES Cn1cc(C(=O)c2ccc(CN3[C@H](Cc4ccccn4)C(=O)Nc4cc(Cl)ccc4C3=O)cc2)c2ncccc12 |r| Show InChI InChI=1S/C31H24ClN5O3/c1-36-18-24(28-26(36)6-4-14-34-28)29(38)20-9-7-19(8-10-20)17-37-27(16-22-5-2-3-13-33-22)30(39)35-25-15-21(32)11-12-23(25)31(37)40/h2-15,18,27H,16-17H2,1H3,(H,35,39)/t27-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6	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