BDBM50013665 CHEMBL3264507

SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](N)CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H](C)CCCN(CCCNc1ccnc2cc(Cl)ccc12)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](N)CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O

InChI Key: InChIKey=LVJIFUYBDXSLLO-QXXFKIRTSA-N

Data: 1 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 1 hit for monomerid = 50013665   

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)	BDBM50013665 (CHEMBL3264507) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](N)CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H](C)CCCN(CCCNc1ccnc2cc(Cl)ccc12)CCC[C@@H](C)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](N)CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O |r| Show InChI InChI=1S/C68H104ClN5O8/c1-39(51-18-20-53-63-55(37-61(67(51,53)9)81-43(5)77)65(7)25-22-48(70)32-45(65)34-59(63)79-41(3)75)14-11-29-74(31-13-27-72-57-24-28-73-58-36-47(69)16-17-50(57)58)30-12-15-40(2)52-19-21-54-64-56(38-62(68(52,54)10)82-44(6)78)66(8)26-23-49(71)33-46(66)35-60(64)80-42(4)76/h16-17,24,28,36,39-40,45-46,48-49,51-56,59-64H,11-15,18-23,25-27,29-35,37-38,70-71H2,1-10H3,(H,72,73)/t39-,40-,45+,46+,48-,49-,51-,52-,53+,54+,55+,56+,59-,60-,61+,62+,63+,64+,65+,66+,67-,68-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	630	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair