Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A' and Ligand = 'BDBM50129807'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50129807 (CHEMBL3627988) Show SMILES [H][C@]1(NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCNC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CCCCN)NC1=O)C(N)=O)[C@H](C)O |r| Show InChI InChI=1S/C37H60N14O8S2/c1-19(52)29-36(59)48-25(9-4-5-12-38)34(57)50-28(30(41)53)18-61-60-17-23(40)31(54)44-14-11-22(39)32(55)47-26(10-6-13-45-37(42)43)33(56)49-27(35(58)51-29)16-21-15-20-7-2-3-8-24(20)46-21/h2-3,7-8,15,19,22-23,25-29,46,52H,4-6,9-14,16-18,38-40H2,1H3,(H2,41,53)(H,44,54)(H,47,55)(H,48,59)(H,49,56)(H,50,57)(H,51,58)(H4,42,43,45)/t19-,22-,23-,25-,26-,27-,28-,29-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	468	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Brookhaven National Laboratory Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain 448 residue preincubated for 30 mins by FRET assay				Bioorg Med Chem 23: 7264-73 (2015) Article DOI: 10.1016/j.bmc.2015.10.024 BindingDB Entry DOI: 10.7270/Q2MG7RB8
					More data for this Ligand-Target Pair