BDBM50260296 CHEMBL501525::CRATKML

SMILES: [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O

InChI Key: InChIKey=QJFCXDKUQJGQSO-KFGZADJESA-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 = 50260296   

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)	BDBM50260296 (CHEMBL501525 | CRATKML) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C33H63N11O9S2/c1-17(2)15-24(32(52)53)43-30(50)23(11-14-55-5)41-29(49)21(9-6-7-12-34)42-31(51)25(19(4)45)44-26(46)18(3)39-28(48)22(10-8-13-38-33(36)37)40-27(47)20(35)16-54/h17-25,45,54H,6-16,34-35H2,1-5H3,(H,39,48)(H,40,47)(H,41,49)(H,42,51)(H,43,50)(H,44,46)(H,52,53)(H4,36,37,38)/t18-,19+,20-,21-,22-,23-,24-,25-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Inhibition of protease activity of Clostridium botulinum BoNT/A using N(K)-acetyl)-SNKTRIDEANQRATKML-carboxamide as substrate				Bioorg Med Chem 24: 4875-4889 (2016) Article DOI: 10.1016/j.bmc.2016.07.031
					More data for this Ligand-Target Pair
botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50260296 (CHEMBL501525 | CRATKML) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C33H63N11O9S2/c1-17(2)15-24(32(52)53)43-30(50)23(11-14-55-5)41-29(49)21(9-6-7-12-34)42-31(51)25(19(4)45)44-26(46)18(3)39-28(48)22(10-8-13-38-33(36)37)40-27(47)20(35)16-54/h17-25,45,54H,6-16,34-35H2,1-5H3,(H,39,48)(H,40,47)(H,41,49)(H,42,51)(H,43,50)(H,44,46)(H,52,53)(H4,36,37,38)/t18-,19+,20-,21-,22-,23-,24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair