BDBM50507125 CHEMBL4551502

SMILES: Cn1cnc(c1)C(=O)c1ccc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1

InChI Key: InChIKey=RXCMLFMTRSPDPU-XMMPIXPASA-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 = 50507125   

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)	BDBM50507125 (CHEMBL4551502) Show SMILES Cn1cnc(c1)C(=O)c1ccc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r| Show InChI InChI=1S/C27H22ClN5O3/c1-32-15-23(30-16-32)25(34)18-7-5-17(6-8-18)14-33-24(13-20-4-2-3-11-29-20)26(35)31-22-12-19(28)9-10-21(22)27(33)36/h2-12,15-16,24H,13-14H2,1H3,(H,31,35)/t24-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	230	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)	BDBM50507125 (CHEMBL4551502) Show SMILES Cn1cnc(c1)C(=O)c1ccc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r| Show InChI InChI=1S/C27H22ClN5O3/c1-32-15-23(30-16-32)25(34)18-7-5-17(6-8-18)14-33-24(13-20-4-2-3-11-29-20)26(35)31-22-12-19(28)9-10-21(22)27(33)36/h2-12,15-16,24H,13-14H2,1H3,(H,31,35)/t24-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	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)	BDBM50507125 (CHEMBL4551502) Show SMILES Cn1cnc(c1)C(=O)c1ccc(CN2[C@H](Cc3ccccn3)C(=O)Nc3cc(Cl)ccc3C2=O)cc1 |r| Show InChI InChI=1S/C27H22ClN5O3/c1-32-15-23(30-16-32)25(34)18-7-5-17(6-8-18)14-33-24(13-20-4-2-3-11-29-20)26(35)31-22-12-19(28)9-10-21(22)27(33)36/h2-12,15-16,24H,13-14H2,1H3,(H,31,35)/t24-/m1/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+5	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