BDBM50242334 (S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)-5-guanidino-2-((R)-2-mercapto-3-phenyl-propionylamino)-pentanoylamino]-propionylamino}-3-hydroxy-butyrylamino)-hexanoylamino]-4-methylsulfanyl-butyrylamino}-4-methyl-pentanoic acid::CHEMBL504647

SMILES: CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O

InChI Key: InChIKey=DDQGCGHRLRYDLV-OHWWGAPASA-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 = 50242334   

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 (strain Hall / ATCC 3502 / N...)	BDBM50242334 ((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...) Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r| Show InChI InChI=1S/C39H66N10O9S2/c1-22(2)20-29(38(57)58)48-35(54)28(16-19-60-5)45-34(53)26(14-9-10-17-40)47-37(56)31(24(4)50)49-32(51)23(3)44-33(52)27(15-11-18-43-39(41)42)46-36(55)30(59)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-31,50,59H,9-11,14-21,40H2,1-5H3,(H,44,52)(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,49,51)(H,57,58)(H4,41,42,43)/t23-,24+,26-,27-,28-,29-,30+,31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	8.00E+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