BDBM50384438 CHEMBL2035504

SMILES: CCCCNC(=O)c1cc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(cc(c2)C2=NCCN2)C(=O)NCCCC)cc(c1)C1=NCCN1

InChI Key: InChIKey=HXOFGIPPTKAIMB-UHFFFAOYSA-N

Data: 2 KI

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 = 50384438   

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
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384438 (CHEMBL2035504) Show SMILES CCCCNC(=O)c1cc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(cc(c2)C2=NCCN2)C(=O)NCCCC)cc(c1)C1=NCCN1 |t:30,47| Show InChI InChI=1S/C36H42N8O4/c1-3-5-11-41-33(45)27-17-25(31-37-13-14-38-31)19-29(21-27)43-35(47)23-7-9-24(10-8-23)36(48)44-30-20-26(32-39-15-16-40-32)18-28(22-30)34(46)42-12-6-4-2/h7-10,17-22H,3-6,11-16H2,1-2H3,(H,37,38)(H,39,40)(H,41,45)(H,42,46)(H,43,47)(H,44,48)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.52E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis				Eur J Med Chem 53: 374-9 (2012) Article DOI: 10.1016/j.ejmech.2012.03.043 BindingDB Entry DOI: 10.7270/Q2TB17ZB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384438 (CHEMBL2035504) Show SMILES CCCCNC(=O)c1cc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(cc(c2)C2=NCCN2)C(=O)NCCCC)cc(c1)C1=NCCN1 |t:30,47| Show InChI InChI=1S/C36H42N8O4/c1-3-5-11-41-33(45)27-17-25(31-37-13-14-38-31)19-29(21-27)43-35(47)23-7-9-24(10-8-23)36(48)44-30-20-26(32-39-15-16-40-32)18-28(22-30)34(46)42-12-6-4-2/h7-10,17-22H,3-6,11-16H2,1-2H3,(H,37,38)(H,39,40)(H,41,45)(H,42,46)(H,43,47)(H,44,48)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.52E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...				ACS Med Chem Lett 1: 301-305 (2010) Article DOI: 10.1021/ml100056v BindingDB Entry DOI: 10.7270/Q2G73FRR
					More data for this Ligand-Target Pair