Compile Data Set for Download or QSAR

Found 90 hits with Last Name = 'johnson' and Initial = 'ea'   

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)	BDBM50429170 (CHEMBL2336715) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Br)cc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C18H22BrNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429171 (CHEMBL2336714) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Cl)cc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C18H22ClNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429172 (CHEMBL2336713) Show SMILES COc1ccc(cc1)C12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:15:14:11:22.9.8,5:8:11:20.14.13,THB:9:10:13:22.8.21,9:8:11.10.20:13,21:8:11:20.14.13,21:14:11:22.9.8| Show InChI InChI=1S/C19H25NO3/c1-23-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,12-19)11-17(21)20-22/h2-5,13-14,22H,6-12H2,1H3,(H,20,21)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	130	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429169 (CHEMBL2336719) Show SMILES OCC[C@H](CC(=O)NO)c1ccc(Cl)cc1Cl |r| Show InChI InChI=1S/C11H13Cl2NO3/c12-8-1-2-9(10(13)6-8)7(3-4-15)5-11(16)14-17/h1-2,6-7,15,17H,3-5H2,(H,14,16)/t7-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	160	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					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	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A using SNAP-25 (141-206) as substrate by HPLC analysis				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain				Citation and Details Article DOI: 10.1039/d1md00089f BindingDB Entry DOI: 10.7270/Q24T6P2K
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429174 (1-Adamantyl N-Hydroxyacetamide | CHEMBL2336721) Show SMILES ONC(=O)CC12CC3CC(CC(C3)C1)C2 |TLB:4:5:8:12.10.11,THB:10:9:6:12.11.13,10:11:8.9.14:6,13:11:8:14.5.6,13:5:8:12.10.11| Show InChI InChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429173 (CHEMBL2336709) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccccc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C18H23NO2/c20-16(19-21)11-17-7-13-6-14(8-17)10-18(9-13,12-17)15-4-2-1-3-5-15/h1-5,13-14,21H,6-12H2,(H,19,20)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	750	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429168 (CHEMBL2336720) Show SMILES NCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)n1Cc1ccccc1 Show InChI InChI=1S/C37H46N4O4/c38-25-13-2-1-3-14-26-39-36(43)34-27-30(21-22-35(42)40-45)33(41(34)28-29-15-7-4-8-16-29)23-24-37(44,31-17-9-5-10-18-31)32-19-11-6-12-20-32/h4-12,15-20,27,44-45H,1-3,13-14,21-26,28,38H2,(H,39,43)(H,40,42)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	760	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Competitive inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAP-66mer (141-206aa) as substrate by FRET ...				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445596 (CHEMBL3103447) Show SMILES COc1cc(F)ccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C18H17Cl2FN2O4/c1-27-16-9-12(21)3-5-15(16)22-17(24)6-10(7-18(25)23-26)13-4-2-11(19)8-14(13)20/h2-5,8-10,26H,6-7H2,1H3,(H,22,24)(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by LC-MS analysis				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546871 (CHEMBL4745069) Show SMILES CS(=O)(=O)SCCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincu...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445595 (CHEMBL3103453) Show SMILES ONC(=O)CC(CCOCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C19H20Cl2FNO3/c20-15-3-6-17(18(21)12-15)14(11-19(24)23-25)8-10-26-9-7-13-1-4-16(22)5-2-13/h1-6,12,14,25H,7-11H2,(H,23,24)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by LC-MS analysis				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50048539 (CHEMBL3309328) Show SMILES CS(=O)(=O)SCCCN Show InChI InChI=1S/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	7.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of recombinant Clostridium botulinum N-terminal 6His-tagged BoNT/A (Met1 to Phe425 residues) catalytic domain expressed in Es...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546870 (CHEMBL4790141) Show SMILES CS(=O)(=O)SCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincu...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546872 (CHEMBL4761825) Show SMILES CS(=O)(=O)SCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	1.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546874 (CHEMBL4795025) Show SMILES CS(=O)(=O)SCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546876 (CHEMBL4787837) Show SMILES CS(=O)(=O)SCCCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	3.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546880 (CHEMBL4799810) Show SMILES CS(=O)(=O)SCCCCCCC(=O)NO Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546875 (CHEMBL4746123) Show SMILES CS(=O)(=O)SCCCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	4.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Time dependent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate by me...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50048539 (CHEMBL3309328) Show SMILES CS(=O)(=O)SCCCN Show InChI InChI=1S/C4H11NO2S2/c1-9(6,7)8-4-2-3-5/h2-5H2,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem	Article PubMed	5.20E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Covalent inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincubate...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546878 (CHEMBL4790780) Show SMILES CS(=O)(=O)SCCCCC(=O)NO Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	6.60E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546877 (CHEMBL4743480) Show SMILES CS(=O)(=O)SCCCCCCCN(O)C(=O)\C=C\c1ccc(Cl)cc1Cl Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide flp6 as substrate preincu...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546879 (CHEMBL4787587) Show SMILES CS(=O)(=O)SCCCCCC(=O)NO Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.80E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50546881 (CHEMBL4761785) Show SMILES CS(=O)(=O)SCCCCCCCC(=O)NO Show InChI	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	9.98E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Irreversible inhibition of Clostridium botulinum BoNT/A light chain expressed in Escherichia coli BL21 (DE3) using SNAPtide as substrate preincubated...				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429171 (CHEMBL2336714) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Cl)cc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C18H22ClNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)	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	30	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429170 (CHEMBL2336715) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(Br)cc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C18H22BrNO2/c19-15-3-1-14(2-4-15)18-8-12-5-13(9-18)7-17(6-12,11-18)10-16(21)20-22/h1-4,12-13,22H,5-11H2,(H,20,21)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429175 (CHEMBL2336718) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(cc1)-c1ccccc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C24H27NO2/c26-22(25-27)15-23-11-17-10-18(12-23)14-24(13-17,16-23)21-8-6-20(7-9-21)19-4-2-1-3-5-19/h1-9,17-18,27H,10-16H2,(H,25,26)	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	200	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429172 (CHEMBL2336713) Show SMILES COc1ccc(cc1)C12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:15:14:11:22.9.8,5:8:11:20.14.13,THB:9:10:13:22.8.21,9:8:11.10.20:13,21:8:11:20.14.13,21:14:11:22.9.8| Show InChI InChI=1S/C19H25NO3/c1-23-16-4-2-15(3-5-16)19-9-13-6-14(10-19)8-18(7-13,12-19)11-17(21)20-22/h2-5,13-14,22H,6-12H2,1H3,(H,20,21)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	250	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429178 (CHEMBL2336712) Show SMILES Cc1ccc(cc1)C12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:14:13:10:21.8.7,4:7:10:19.13.12,THB:8:9:12:21.7.20,8:7:10.9.19:12,20:7:10:19.13.12,20:13:10:21.8.7| Show InChI InChI=1S/C19H25NO2/c1-13-2-4-16(5-3-13)19-9-14-6-15(10-19)8-18(7-14,12-19)11-17(21)20-22/h2-5,14-15,22H,6-12H2,1H3,(H,20,21)	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	250	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429180 (CHEMBL2336710) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc2ccccc2c1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C22H25NO2/c24-20(23-25)13-21-9-15-7-16(10-21)12-22(11-15,14-21)19-6-5-17-3-1-2-4-18(17)8-19/h1-6,8,15-16,25H,7,9-14H2,(H,23,24)	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	300	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429176 (CHEMBL2336717) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(cc1[N+]([O-])=O)[N+]([O-])=O |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C18H21N3O6/c22-16(19-23)9-17-5-11-3-12(6-17)8-18(7-11,10-17)14-2-1-13(20(24)25)4-15(14)21(26)27/h1-2,4,11-12,23H,3,5-10H2,(H,19,22)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					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	410	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of Clostridium botulinum BoNT/A				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c01006 BindingDB Entry DOI: 10.7270/Q2WD446P
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429173 (CHEMBL2336709) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccccc1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C18H23NO2/c20-16(19-21)11-17-7-13-6-14(8-17)10-18(9-13,12-17)15-4-2-1-3-5-15/h1-5,13-14,21H,6-12H2,(H,19,20)	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	500	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429177 (CHEMBL2336716) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc(cc1)[N+]([O-])=O |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C18H22N2O4/c21-16(19-22)10-17-6-12-5-13(7-17)9-18(8-12,11-17)14-1-3-15(4-2-14)20(23)24/h1-4,12-13,22H,5-11H2,(H,19,21)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	500	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM23289 ((2E)-3-(4-chloro-2-methylphenyl)-N-hydroxyprop-2-e...) Show SMILES Cc1cc(Cl)ccc1\C=C\C(=O)NO Show InChI InChI=1S/C10H10ClNO2/c1-7-6-9(11)4-2-8(7)3-5-10(13)12-14/h2-6,14H,1H3,(H,12,13)/b5-3+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	800	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A				Bioorg Med Chem Lett 20: 206-8 (2010) Article DOI: 10.1016/j.bmcl.2009.10.129 BindingDB Entry DOI: 10.7270/Q2H41RJ9
					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	900	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A				Bioorg Med Chem Lett 20: 206-8 (2010) Article DOI: 10.1016/j.bmcl.2009.10.129 BindingDB Entry DOI: 10.7270/Q2H41RJ9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445595 (CHEMBL3103453) Show SMILES ONC(=O)CC(CCOCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C19H20Cl2FNO3/c20-15-3-6-17(18(21)12-15)14(11-19(24)23-25)8-10-26-9-7-13-1-4-16(22)5-2-13/h1-6,12,14,25H,7-11H2,(H,23,24)	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	970	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429174 (1-Adamantyl N-Hydroxyacetamide | CHEMBL2336721) Show SMILES ONC(=O)CC12CC3CC(CC(C3)C1)C2 |TLB:4:5:8:12.10.11,THB:10:9:6:12.11.13,10:11:8.9.14:6,13:11:8:14.5.6,13:5:8:12.10.11| Show InChI InChI=1S/C12H19NO2/c14-11(13-15)7-12-4-8-1-9(5-12)3-10(2-8)6-12/h8-10,15H,1-7H2,(H,13,14)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE MMDB PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429179 (CHEMBL2336711) Show SMILES ONC(=O)CC12CC3CC(C1)CC(C3)(C2)c1ccc2CCCCc2c1 |TLB:13:12:8.7.6:10,4:5:8:11.13.12,15:12:8:6.5.10,THB:13:7:10:11.12.14,14:12:8:6.5.10,14:5:8:11.13.12| Show InChI InChI=1S/C22H29NO2/c24-20(23-25)13-21-9-15-7-16(10-21)12-22(11-15,14-21)19-6-5-17-3-1-2-4-18(17)8-19/h5-6,8,15-16,25H,1-4,7,9-14H2,(H,23,24)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445596 (CHEMBL3103447) Show SMILES COc1cc(F)ccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C18H17Cl2FN2O4/c1-27-16-9-12(21)3-5-15(16)22-17(24)6-10(7-18(25)23-26)13-4-2-11(19)8-14(13)20/h2-5,8-10,26H,6-7H2,1H3,(H,22,24)(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429183 (CHEMBL2336727) Show SMILES ONC(=O)CC12CC3CC(CC(Br)(C3)C1)C2 |TLB:4:5:8:13.10.11,12:11:8:15.5.6,THB:10:9:6:13.11.14,10:11:8.9.15:6,14:11:8:15.5.6,14:5:8:13.10.11| Show InChI InChI=1S/C12H18BrNO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(15)14-16/h8-9,16H,1-7H2,(H,14,15)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429184 (CHEMBL2336726) Show SMILES ONC(=O)CC12CC3CC(CC(Cl)(C3)C1)C2 |TLB:4:5:8:13.10.11,12:11:8:15.5.6,THB:10:9:6:13.11.14,10:11:8.9.15:6,14:11:8:15.5.6,14:5:8:13.10.11| Show InChI InChI=1S/C12H18ClNO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(15)14-16/h8-9,16H,1-7H2,(H,14,15)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445604 (CHEMBL3103448) Show SMILES Cc1ccccc1NC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C18H18Cl2N2O3/c1-11-4-2-3-5-16(11)21-17(23)8-12(9-18(24)22-25)14-7-6-13(19)10-15(14)20/h2-7,10,12,25H,8-9H2,1H3,(H,21,23)(H,22,24)	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	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445602 (CHEMBL3103450) Show SMILES ONC(=O)CC(CC(=O)NCCc1ccc(F)cc1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C19H19Cl2FN2O3/c20-14-3-6-16(17(21)11-14)13(10-19(26)24-27)9-18(25)23-8-7-12-1-4-15(22)5-2-12/h1-6,11,13,27H,7-10H2,(H,23,25)(H,24,26)	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	2.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445599 (CHEMBL3103454) Show SMILES ONC(=O)CC(CCOCc1ccccc1)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C18H19Cl2NO3/c19-15-6-7-16(17(20)11-15)14(10-18(22)21-23)8-9-24-12-13-4-2-1-3-5-13/h1-7,11,14,23H,8-10,12H2,(H,21,22)	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	2.90E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429185 (CHEMBL2336725) Show SMILES ONC(=O)CC12CC3CC(CC(F)(C3)C1)C2 |TLB:4:5:8:13.10.11,12:11:8:15.5.6,THB:10:9:6:13.11.14,10:11:8.9.15:6,14:11:8:15.5.6,14:5:8:13.10.11| Show InChI InChI=1S/C12H18FNO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(15)14-16/h8-9,16H,1-7H2,(H,14,15)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429181 (CHEMBL2336708) Show SMILES OCC12CC3CC(C1)CC(CC(=O)NO)(C3)C2 |TLB:7:2:5.6.8:15,10:9:5:3.7.2,1:2:5:8.9.15,1:2:5.6.8:15,THB:7:6:15:3.2.16,16:2:5:8.9.15,16:9:5:3.7.2| Show InChI InChI=1S/C13H21NO3/c15-8-13-4-9-1-10(5-13)3-12(2-9,7-13)6-11(16)14-17/h9-10,15,17H,1-8H2,(H,14,16)	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	3.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50445598 (CHEMBL3103455) Show SMILES ONC(=O)CC(CCOCC=C)c1ccc(Cl)cc1Cl Show InChI InChI=1S/C14H17Cl2NO3/c1-2-6-20-7-5-10(8-14(18)17-19)12-4-3-11(15)9-13(12)16/h2-4,9-10,19H,1,5-8H2,(H,17,18)	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	5.40E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain (1 to 425 amino acids) by FRET method				Bioorg Med Chem 22: 1208-17 (2014) Article DOI: 10.1016/j.bmc.2013.11.053 BindingDB Entry DOI: 10.7270/Q2W66N71
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50429187 (CHEMBL2336723) Show SMILES COC12CC3CC(CC(CC(=O)NO)(C3)C1)C2 |TLB:9:8:5:16.3.2,1:2:5:14.8.7,THB:3:4:7:16.2.15,3:2:5.4.14:7,15:2:5:14.8.7,15:8:5:16.3.2| Show InChI InChI=1S/C13H21NO3/c1-17-13-5-9-2-10(6-13)4-12(3-9,8-13)7-11(15)14-16/h9-10,16H,2-8H2,1H3,(H,14,15)	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	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Scripps Research Institute Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A Hall A hyper protease light chain (1-425aa) using SNAPtide as substrate by FRET assay				Bioorg Med Chem 21: 1344-8 (2013) Article DOI: 10.1016/j.bmc.2012.12.001 BindingDB Entry DOI: 10.7270/Q2N58NQJ
					More data for this Ligand-Target Pair

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