Compile Data Set for Download or QSAR

Found 6 hits Enz. Inhib. hit(s) with all data for entry = 50030817   

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)	BDBM50302031 (2-(4-(4-(N'-(3-(7-chloroquinolin-4-ylamino)propyl)...) Show SMILES NC(=N)c1ccc2cc([nH]c2c1)-c1ccc(Oc2ccc(cc2)C(=N)NCCCNc2ccnc3cc(Cl)ccc23)cc1 Show InChI InChI=1S/C34H30ClN7O/c35-25-8-13-28-29(14-17-40-32(28)20-25)39-15-1-16-41-34(38)22-6-11-27(12-7-22)43-26-9-4-21(5-10-26)30-18-23-2-3-24(33(36)37)19-31(23)42-30/h2-14,17-20,42H,1,15-16H2,(H3,36,37)(H2,38,41)(H,39,40)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute at Frederick Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay				Bioorg Med Chem Lett 19: 5811-3 (2009) Article DOI: 10.1016/j.bmcl.2009.01.111 BindingDB Entry DOI: 10.7270/Q2988720
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50302032 (2-(4-(4-carbamimidoylphenoxy)phenyl)-N'-(3-(7-chlo...) Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(=N)NCCCNc2ccnc3cc(Cl)ccc23)cc1 Show InChI InChI=1S/C34H30ClN7O/c35-25-8-13-28-29(14-17-40-32(28)20-25)39-15-1-16-41-34(38)24-3-2-23-18-30(42-31(23)19-24)21-4-9-26(10-5-21)43-27-11-6-22(7-12-27)33(36)37/h2-14,17-20,42H,1,15-16H2,(H3,36,37)(H2,38,41)(H,39,40)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute at Frederick Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay				Bioorg Med Chem Lett 19: 5811-3 (2009) Article DOI: 10.1016/j.bmcl.2009.01.111 BindingDB Entry DOI: 10.7270/Q2988720
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50100895 (2-(4-(4-carbamimidoylphenoxy)phenyl)-1H-indole-6-c...) Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1 Show InChI InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute at Frederick Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay				Bioorg Med Chem Lett 19: 5811-3 (2009) Article DOI: 10.1016/j.bmcl.2009.01.111 BindingDB Entry DOI: 10.7270/Q2988720
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50100895 (2-(4-(4-carbamimidoylphenoxy)phenyl)-1H-indole-6-c...) Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1 Show InChI InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute at Frederick Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay				Bioorg Med Chem Lett 19: 5811-3 (2009) Article DOI: 10.1016/j.bmcl.2009.01.111 BindingDB Entry DOI: 10.7270/Q2988720
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50067697 (7-chloro-N-(3-(3-(7-chloroquinolin-4-ylamino)propy...) Show SMILES Clc1ccc2c(NCCCNCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1 Show InChI InChI=1S/C24H25Cl2N5/c25-17-3-5-19-21(7-13-30-23(19)15-17)28-11-1-9-27-10-2-12-29-22-8-14-31-24-16-18(26)4-6-20(22)24/h3-8,13-16,27H,1-2,9-12H2,(H,28,30)(H,29,31)	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	1.13E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute at Frederick Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay				Bioorg Med Chem Lett 19: 5811-3 (2009) Article DOI: 10.1016/j.bmcl.2009.01.111 BindingDB Entry DOI: 10.7270/Q2988720
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM23274 ((2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamid...) Show SMILES ONC(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB Article PubMed	n/a	n/a	>2.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute at Frederick Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay				Bioorg Med Chem Lett 19: 5811-3 (2009) Article DOI: 10.1016/j.bmcl.2009.01.111 BindingDB Entry DOI: 10.7270/Q2988720
					More data for this Ligand-Target Pair				3D Structure (crystal)