Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Tetanus toxin' and Ligand = 'BDBM50073673'   

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
Tetanus toxin (Clostridium tetani)	BDBM50073673 (N-[(2SR,3S)-3-Amino-5-carbamoyl-2-sulfanylpentanoy...) Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(S)[C@@H]([NH3+])CCC(=O)ON)C(=O)N[C@@H](CO)C(O)=O Show InChI InChI=1S/C27H40N6O12S/c1-13(35)21(25(41)32-18(12-34)27(43)44)33-23(39)16(8-9-19(36)37)30-24(40)17(11-14-5-3-2-4-6-14)31-26(42)22(46)15(28)7-10-20(38)45-29/h2-6,13,15-18,21-22,34-35,46H,7-12,28-29H2,1H3,(H,30,40)(H,31,42)(H,32,41)(H,33,39)(H,36,37)(H,43,44)/p+1/t13-,15+,16+,17-,18+,21+,22?/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	Article PubMed	8.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
INSERM Curated by ChEMBL					Assay Description Inhibition of tetanus neurotoxin (TeNt)				J Med Chem 42: 515-25 (1999) Article DOI: 10.1021/jm981066w BindingDB Entry DOI: 10.7270/Q2BC4075
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