BDBM50339140 (6S,9S,12S,15S,18S,21S)-1-amino-6-((R)-2-amino-3-mercaptopropanamido)-15-(4-aminobutyl)-12-((R)-1-hydroxyethyl)-1-imino-9,23-dimethyl-18-(2-(methylthio)ethyl)-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazatetracosane-21-carboxylic acid::CHEMBL454958::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](-[#6]-[#16])-[#7]-[#6](-[#6])=O)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#7])=O

InChI Key: InChIKey=OHJQQXNEGKSZDN-YKOGOWNISA-N

Data: 1 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 1 hit for monomerid = 50339140   

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)	BDBM50339140 ((6S,9S,12S,15S,18S,21S)-1-amino-6-((R)-2-amino-3-m...) 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](-[#6]-[#16])-[#7]-[#6](-[#6])=O)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#7])=O |r| Show InChI InChI=1S/C35H66N12O9S2/c1-18(2)16-25(28(37)50)46-32(54)24(12-15-58-6)44-31(53)22(10-7-8-13-36)45-34(56)27(20(4)48)47-29(51)19(3)41-30(52)23(11-9-14-40-35(38)39)43-33(55)26(17-57)42-21(5)49/h18-20,22-27,48,57H,7-17,36H2,1-6H3,(H2,37,50)(H,41,52)(H,42,49)(H,43,55)(H,44,53)(H,45,56)(H,46,54)(H,47,51)(H4,38,39,40)/t19-,20+,22-,23-,24-,25-,26-,27-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	1.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
U.S. Army Medical Research Institute of Infectious Diseases Curated by ChEMBL					Assay Description Binding affinity to Clostridium botulinum BoNT/A				Antimicrob Agents Chemother 53: 3478-86 (2009) Article DOI: 10.1128/AAC.00141-09 BindingDB Entry DOI: 10.7270/Q2N29X7X
					More data for this Ligand-Target Pair