Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Botulinum neurotoxin type A2 [1-425]' and Ligand = 'BDBM23298'   

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 A2 [1-425] (Clostridium botulinum)	BDBM23298 (4-amino-7-chloroquinoline (ACQ)-based compound, 3 ...) Show SMILES [H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC)NCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C40H56ClN3O6/c1-23(7-12-37(47)48-6)30-10-11-31-38-32(22-36(40(30,31)5)50-25(3)46)39(4)15-13-28(19-26(39)20-35(38)49-24(2)45)42-17-18-44-33-14-16-43-34-21-27(41)8-9-29(33)34/h8-9,14,16,21,23,26,28,30-32,35-36,38,42H,7,10-13,15,17-20,22H2,1-6H3,(H,43,44)/t23-,26+,28-,30-,31?,32?,35-,36+,38?,39+,40-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	7.3	37
UniVersity of Belgrade					Assay Description Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...				J Med Chem 51: 4388-91 (2008) Article DOI: 10.1021/jm800737y BindingDB Entry DOI: 10.7270/Q2CF9ND5
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A2 [1-425] (Clostridium botulinum)	BDBM23298 (4-amino-7-chloroquinoline (ACQ)-based compound, 3 ...) Show SMILES [H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC)NCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C40H56ClN3O6/c1-23(7-12-37(47)48-6)30-10-11-31-38-32(22-36(40(30,31)5)50-25(3)46)39(4)15-13-28(19-26(39)20-35(38)49-24(2)45)42-17-18-44-33-14-16-43-34-21-27(41)8-9-29(33)34/h8-9,14,16,21,23,26,28,30-32,35-36,38,42H,7,10-13,15,17-20,22H2,1-6H3,(H,43,44)/t23-,26+,28-,30-,31?,32?,35-,36+,38?,39+,40-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.00E+3	n/a	n/a	n/a	n/a	7.3	22
National Cancer Institute at Frederick					Assay Description Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...				J Med Chem 50: 2127-36 (2007) Article DOI: 10.1021/jm061446e BindingDB Entry DOI: 10.7270/Q2VQ3105
					More data for this Ligand-Target Pair