BindingDB logo
myBDB logout

BDBM50013650 CHEMBL3264188

SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NC(=O)OC(C)(C)C)OC(C)=O)[C@H](C)CCCNCCNc1ccnc2cc(Cl)ccc12

InChI Key: InChIKey=RYPBRHIRRGNRHT-GXCGCXEOSA-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 = 50013650   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50013650
PNG
(CHEMBL3264188)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NC(=O)OC(C)(C)C)OC(C)=O)[C@H](C)CCCNCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C44H65ClN4O6/c1-26(10-9-18-46-20-21-48-36-16-19-47-37-24-30(45)11-12-32(36)37)33-13-14-34-40-35(25-39(44(33,34)8)54-28(3)51)43(7)17-15-31(49-41(52)55-42(4,5)6)22-29(43)23-38(40)53-27(2)50/h11-12,16,19,24,26,29,31,33-35,38-40,46H,9-10,13-15,17-18,20-23,25H2,1-8H3,(H,47,48)(H,49,52)/t26-,29+,31-,33-,34+,35+,38-,39+,40+,43+,44-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
Article
PubMed
n/an/a 4.90E+3n/an/an/an/an/an/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