Compile Data Set for Download or QSAR

Found 63 hits Enz. Inhib. hit(s) with all data for entry = 50043843   

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)	BDBM50447108 (CHEMBL3112881) Show SMILES ONC(=O)\C=C\c1sc2cc(F)ccc2c1Cl Show InChI InChI=1S/C11H7ClFNO2S/c12-11-7-2-1-6(13)5-9(7)17-8(11)3-4-10(15)14-16/h1-5,16H,(H,14,15)/b4-3+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	77	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 LC assessed as cleavage of SNAP-25 (141 to 206) after 30 mins by LC-MS analysis				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447105 (CHEMBL3112883) Show SMILES Oc1c(ccc2cccnc12)C(NC(=O)c1ccccc1)c1ccccc1Cl Show InChI InChI=1S/C23H17ClN2O2/c24-19-11-5-4-10-17(19)21(26-23(28)16-7-2-1-3-8-16)18-13-12-15-9-6-14-25-20(15)22(18)27/h1-14,21,27H,(H,26,28)	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	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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447153 (CHEMBL3112887) Show SMILES Cc1ccnc(NC(c2ccc3ccc(C)nc3c2O)c2ccccc2[N+]([O-])=O)c1 Show InChI InChI=1S/C23H20N4O3/c1-14-11-12-24-20(13-14)26-22(17-5-3-4-6-19(17)27(29)30)18-10-9-16-8-7-15(2)25-21(16)23(18)28/h3-13,22,28H,1-2H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447128 (CHEMBL3112908) Show SMILES Cc1ccnc(NC(c2ccc(cc2)[N+]([O-])=O)c2ccc3ccc(C)nc3c2O)c1 Show InChI InChI=1S/C23H20N4O3/c1-14-11-12-24-20(13-14)26-21(16-5-8-18(9-6-16)27(29)30)19-10-7-17-4-3-15(2)25-22(17)23(19)28/h3-13,21,28H,1-2H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447149 (CHEMBL3112891) Show SMILES Cc1ccnc(NC(c2cccc(c2)[N+]([O-])=O)c2ccc3ccc(C)nc3c2O)c1 Show InChI InChI=1S/C23H20N4O3/c1-14-10-11-24-20(12-14)26-21(17-4-3-5-18(13-17)27(29)30)19-9-8-16-7-6-15(2)25-22(16)23(19)28/h3-13,21,28H,1-2H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447143 (CHEMBL3112896) Show SMILES Cc1ccnc(NC(c2ccc(Cl)c(Cl)c2)c2ccc3ccc(C)nc3c2O)c1 Show InChI InChI=1S/C23H19Cl2N3O/c1-13-9-10-26-20(11-13)28-21(16-6-8-18(24)19(25)12-16)17-7-5-15-4-3-14(2)27-22(15)23(17)29/h3-12,21,29H,1-2H3,(H,26,28)	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	1.20E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447148 (CHEMBL3112892) Show SMILES Cc1ccc2ccc(C(Nc3ccccn3)c3cccc(OCc4ccccc4)c3)c(O)c2n1 Show InChI InChI=1S/C29H25N3O2/c1-20-13-14-22-15-16-25(29(33)28(22)31-20)27(32-26-12-5-6-17-30-26)23-10-7-11-24(18-23)34-19-21-8-3-2-4-9-21/h2-18,27,33H,19H2,1H3,(H,30,32)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447144 (CHEMBL3112895 | US9023354, AD4-12917) Show SMILES Cc1ccnc(NC(c2ccc(Cl)c(Cl)c2)c2ccc3cccnc3c2O)c1 Show InChI InChI=1S/C22H17Cl2N3O/c1-13-8-10-25-19(11-13)27-20(15-5-7-17(23)18(24)12-15)16-6-4-14-3-2-9-26-21(14)22(16)28/h2-12,20,28H,1H3,(H,25,27)	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	1.50E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447155 (CHEMBL3112885) Show SMILES Cc1ccc2ccc(C(Nc3ccccn3)c3ccccc3C)c(O)c2n1 Show InChI InChI=1S/C23H21N3O/c1-15-7-3-4-8-18(15)22(26-20-9-5-6-14-24-20)19-13-12-17-11-10-16(2)25-21(17)23(19)27/h3-14,22,27H,1-2H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.60E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447126 (CHEMBL3112910) Show SMILES COc1ccc(cc1)C(Nc1ccccn1)c1ccc2ccc(C)nc2c1O Show InChI InChI=1S/C23H21N3O2/c1-15-6-7-17-10-13-19(23(27)22(17)25-15)21(26-20-5-3-4-14-24-20)16-8-11-18(28-2)12-9-16/h3-14,21,27H,1-2H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447123 (CHEMBL3112913) Show SMILES Oc1c(ccc2cccnc12)C(Nc1ccccc1Cl)c1cccnc1 Show InChI InChI=1S/C21H16ClN3O/c22-17-7-1-2-8-18(17)25-19(15-6-3-11-23-13-15)16-10-9-14-5-4-12-24-20(14)21(16)26/h1-13,19,25-26H	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447125 (CHEMBL3112911) Show SMILES Cc1ccc(s1)C(Nc1ccccn1)c1ccc2ccc(C)nc2c1O Show InChI InChI=1S/C21H19N3OS/c1-13-6-8-15-9-10-16(21(25)19(15)23-13)20(17-11-7-14(2)26-17)24-18-5-3-4-12-22-18/h3-12,20,25H,1-2H3,(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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447145 (CHEMBL3112894) Show SMILES COc1cccc(c1)C(Nc1cc(C)ccn1)c1ccc2ccc(C)nc2c1O Show InChI InChI=1S/C24H23N3O2/c1-15-11-12-25-21(13-15)27-22(18-5-4-6-19(14-18)29-3)20-10-9-17-8-7-16(2)26-23(17)24(20)28/h4-14,22,28H,1-3H3,(H,25,27)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase 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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447151 (CHEMBL3112889) Show SMILES Cc1ccnc(NC(c2ccccn2)c2ccc3ccc(C)nc3c2O)c1 Show InChI InChI=1S/C22H20N4O/c1-14-10-12-24-19(13-14)26-21(18-5-3-4-11-23-18)17-9-8-16-7-6-15(2)25-20(16)22(17)27/h3-13,21,27H,1-2H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447137 (CHEMBL3112901) Show SMILES Cc1ccc(cc1)C(Nc1ccccn1)c1ccc2ccc(C)nc2c1O Show InChI InChI=1S/C23H21N3O/c1-15-6-9-17(10-7-15)21(26-20-5-3-4-14-24-20)19-13-12-18-11-8-16(2)25-22(18)23(19)27/h3-14,21,27H,1-2H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50339142 (CHEMBL1688558 | rac-7-(phenyl(pyridin-2-ylamino)me...) Show SMILES Oc1c(ccc2cccnc12)C(Nc1ccccn1)c1ccccc1 Show InChI InChI=1S/C21H17N3O/c25-21-17(12-11-16-9-6-14-23-20(16)21)19(15-7-2-1-3-8-15)24-18-10-4-5-13-22-18/h1-14,19,25H,(H,22,24)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	2.20E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447113 (CHEMBL3112923) Show SMILES Cc1cc(Cl)ccc1NC(c1cccnc1)c1ccc2cccnc2c1O Show InChI InChI=1S/C22H18ClN3O/c1-14-12-17(23)7-9-19(14)26-20(16-5-2-10-24-13-16)18-8-6-15-4-3-11-25-21(15)22(18)27/h2-13,20,26-27H,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447138 (CHEMBL1497004) Show SMILES Cc1ccc(cc1)C(Nc1ccccn1)c1ccc2cccnc2c1O Show InChI InChI=1S/C22H19N3O/c1-15-7-9-17(10-8-15)20(25-19-6-2-3-13-23-19)18-12-11-16-5-4-14-24-21(16)22(18)26/h2-14,20,26H,1H3,(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447131 (CHEMBL3112906) Show SMILES CN(C)c1ccc(cc1)C(Nc1cc(C)ccn1)c1ccc2ccc(C)nc2c1O Show InChI InChI=1S/C25H26N4O/c1-16-13-14-26-22(15-16)28-23(18-7-10-20(11-8-18)29(3)4)21-12-9-19-6-5-17(2)27-24(19)25(21)30/h5-15,23,30H,1-4H3,(H,26,28)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447139 (CHEMBL3112900) Show SMILES Cc1ccc2ccc(C(Nc3ccccn3)c3ccc(F)cc3)c(O)c2n1 Show InChI InChI=1S/C22H18FN3O/c1-14-5-6-16-9-12-18(22(27)21(16)25-14)20(15-7-10-17(23)11-8-15)26-19-4-2-3-13-24-19/h2-13,20,27H,1H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447121 (CHEMBL3112915) Show SMILES CCOC(=O)c1ccc(NC(c2cccnc2)c2ccc3cccnc3c2O)cc1 Show InChI InChI=1S/C24H21N3O3/c1-2-30-24(29)17-7-10-19(11-8-17)27-21(18-6-3-13-25-15-18)20-12-9-16-5-4-14-26-22(16)23(20)28/h3-15,21,27-28H,2H2,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase 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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447117 (CHEMBL3112919) Show SMILES CCCOC(=O)c1ccc(NC(c2cccnc2)c2ccc3cccnc3c2O)cc1 Show InChI InChI=1S/C25H23N3O3/c1-2-15-31-25(30)18-7-10-20(11-8-18)28-22(19-6-3-13-26-16-19)21-12-9-17-5-4-14-27-23(17)24(21)29/h3-14,16,22,28-29H,2,15H2,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM81384 (Oxyquinoline, D2, #3) Show SMILES COc1ccc(cc1OC)C(Nc1ccccn1)c1ccc2ccc(C)nc2c1O Show InChI InChI=1S/C24H23N3O3/c1-15-7-8-16-9-11-18(24(28)23(16)26-15)22(27-21-6-4-5-13-25-21)17-10-12-19(29-2)20(14-17)30-3/h4-14,22,28H,1-3H3,(H,25,27)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.00E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447146 (CHEMBL598057 | GNF-Pf-4324) Show SMILES COc1cccc(c1)C(Nc1cc(C)ccn1)c1ccc2cccnc2c1O Show InChI InChI=1S/C23H21N3O2/c1-15-10-12-24-20(13-15)26-21(17-5-3-7-18(14-17)28-2)19-9-8-16-6-4-11-25-22(16)23(19)27/h3-14,21,27H,1-2H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447132 (CHEMBL3112905) Show SMILES CN(C)c1ccc(cc1)C(Nc1cc(C)ccn1)c1ccc2cccnc2c1O Show InChI InChI=1S/C24H24N4O/c1-16-12-14-25-21(15-16)27-22(18-6-9-19(10-7-18)28(2)3)20-11-8-17-5-4-13-26-23(17)24(20)29/h4-15,22,29H,1-3H3,(H,25,27)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.50E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447147 (CHEMBL3112893) Show SMILES Cc1cccc(NC(c2cccc(OCc3ccccc3)c2)c2ccc3ccc(C)nc3c2O)n1 Show InChI InChI=1S/C30H27N3O2/c1-20-8-6-13-27(31-20)33-28(26-17-16-23-15-14-21(2)32-29(23)30(26)34)24-11-7-12-25(18-24)35-19-22-9-4-3-5-10-22/h3-18,28,34H,19H2,1-2H3,(H,31,33)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.50E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447104 (CHEMBL3112884) Show SMILES Cc1ccccc1C(Nc1ccccn1)c1ccc2cccnc2c1O Show InChI InChI=1S/C22H19N3O/c1-15-7-2-3-9-17(15)21(25-19-10-4-5-13-23-19)18-12-11-16-8-6-14-24-20(16)22(18)26/h2-14,21,26H,1H3,(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447119 (CHEMBL3112917) Show SMILES COC(=O)c1cccc(NC(c2cccnc2)c2ccc3cccnc3c2O)c1 Show InChI InChI=1S/C23H19N3O3/c1-29-23(28)16-5-2-8-18(13-16)26-20(17-7-3-11-24-14-17)19-10-9-15-6-4-12-25-21(15)22(19)27/h2-14,20,26-27H,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.20E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447129 (CHEMBL589706 | SJ000129322) Show SMILES Cc1ccnc(NC(c2ccc(cc2)[N+]([O-])=O)c2ccc3cccnc3c2O)c1 Show InChI InChI=1S/C22H18N4O3/c1-14-10-12-23-19(13-14)25-20(16-4-7-17(8-5-16)26(28)29)18-9-6-15-3-2-11-24-21(15)22(18)27/h2-13,20,27H,1H3,(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.30E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447115 (CHEMBL3112921) Show SMILES COc1ccc(C)cc1NC(c1cccnc1)c1ccc2cccnc2c1O Show InChI InChI=1S/C23H21N3O2/c1-15-7-10-20(28-2)19(13-15)26-21(17-6-3-11-24-14-17)18-9-8-16-5-4-12-25-22(16)23(18)27/h3-14,21,26-27H,1-2H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447130 (CHEMBL3112907) Show SMILES CN(C)c1ccc(cc1)C(Nc1cccc(C)n1)c1ccc2ccc(C)nc2c1O Show InChI InChI=1S/C25H26N4O/c1-16-6-5-7-22(26-16)28-23(18-10-13-20(14-11-18)29(3)4)21-15-12-19-9-8-17(2)27-24(19)25(21)30/h5-15,23,30H,1-4H3,(H,26,28)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.50E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447150 (CHEMBL3112890) Show SMILES Cc1ccnc(NC(c2cccc(c2)[N+]([O-])=O)c2ccc3cccnc3c2O)c1 Show InChI InChI=1S/C22H18N4O3/c1-14-9-11-23-19(12-14)25-20(16-4-2-6-17(13-16)26(28)29)18-8-7-15-5-3-10-24-21(15)22(18)27/h2-13,20,27H,1H3,(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.60E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447116 (CHEMBL3112920) Show SMILES COc1ccc(C)cc1NC(c1ccccn1)c1ccc2cccnc2c1O Show InChI InChI=1S/C23H21N3O2/c1-15-8-11-20(28-2)19(14-15)26-22(18-7-3-4-12-24-18)17-10-9-16-6-5-13-25-21(16)23(17)27/h3-14,22,26-27H,1-2H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447122 (CHEMBL3112914) Show SMILES CCOC(=O)c1ccc(NC(c2ccccn2)c2ccc3cccnc3c2O)cc1 Show InChI InChI=1S/C24H21N3O3/c1-2-30-24(29)17-8-11-18(12-9-17)27-22(20-7-3-4-14-25-20)19-13-10-16-6-5-15-26-21(16)23(19)28/h3-15,22,27-28H,2H2,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.10E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447114 (CHEMBL3112922) Show SMILES Cc1cc(Cl)ccc1NC(c1ccccn1)c1ccc2cccnc2c1O Show InChI InChI=1S/C22H18ClN3O/c1-14-13-16(23)8-10-18(14)26-21(19-6-2-3-11-24-19)17-9-7-15-5-4-12-25-20(15)22(17)27/h2-13,21,26-27H,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.20E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447124 (CHEMBL3112912) Show SMILES Oc1c(ccc2cccnc12)C(Nc1ccccc1Cl)c1ccccn1 Show InChI InChI=1S/C21H16ClN3O/c22-16-7-1-2-8-17(16)25-20(18-9-3-4-12-23-18)15-11-10-14-6-5-13-24-19(14)21(15)26/h1-13,20,25-26H	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447118 (CHEMBL3112918) Show SMILES CCCOC(=O)c1ccc(NC(c2ccccn2)c2ccc3cccnc3c2O)cc1 Show InChI InChI=1S/C25H23N3O3/c1-2-16-31-25(30)18-8-11-19(12-9-18)28-23(21-7-3-4-14-26-21)20-13-10-17-6-5-15-27-22(17)24(20)29/h3-15,23,28-29H,2,16H2,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447127 (CHEMBL3112909) Show SMILES COc1ccc(cc1)C(Nc1ccccn1)c1ccc2cccnc2c1O Show InChI InChI=1S/C22H19N3O2/c1-27-17-10-7-16(8-11-17)20(25-19-6-2-3-13-23-19)18-12-9-15-5-4-14-24-21(15)22(18)26/h2-14,20,26H,1H3,(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447142 (CHEMBL3112897) Show SMILES COc1ccc(cc1OC)C(Nc1ccccn1)c1ccc2cccnc2c1O Show InChI InChI=1S/C23H21N3O3/c1-28-18-11-9-16(14-19(18)29-2)21(26-20-7-3-4-12-24-20)17-10-8-15-6-5-13-25-22(15)23(17)27/h3-14,21,27H,1-2H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.20E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447111 (CHEMBL3112925) Show SMILES Cc1cccc(NC(c2cccnc2)c2ccc3cccnc3c2O)c1 Show InChI InChI=1S/C22H19N3O/c1-15-5-2-8-18(13-15)25-20(17-7-3-11-23-14-17)19-10-9-16-6-4-12-24-21(16)22(19)26/h2-14,20,25-26H,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.70E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447133 (CHEMBL3112904) Show SMILES CN(C)c1ccc(cc1)C(NC(=O)Cc1ccccc1)c1ccc2cccnc2c1O Show InChI InChI=1S/C26H25N3O2/c1-29(2)21-13-10-20(11-14-21)24(28-23(30)17-18-7-4-3-5-8-18)22-15-12-19-9-6-16-27-25(19)26(22)31/h3-16,24,31H,17H2,1-2H3,(H,28,30)	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	7.10E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447140 (CHEMBL3112899) Show SMILES Oc1c(ccc2cccnc12)C(Nc1ccccn1)c1ccc(F)cc1 Show InChI InChI=1S/C21H16FN3O/c22-16-9-6-15(7-10-16)19(25-18-5-1-2-12-23-18)17-11-8-14-4-3-13-24-20(14)21(17)26/h1-13,19,26H,(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.10E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447120 (CHEMBL3112916) Show SMILES COC(=O)c1cccc(NC(c2ccccn2)c2ccc3cccnc3c2O)c1 Show InChI InChI=1S/C23H19N3O3/c1-29-23(28)16-6-4-8-17(14-16)26-21(19-9-2-3-12-24-19)18-11-10-15-7-5-13-25-20(15)22(18)27/h2-14,21,26-27H,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80E+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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM76302 (5,7-bis(chloranyl)-2-methyl-quinolin-8-ol | 5,7-di...) Show SMILES Cc1ccc2c(Cl)cc(Cl)c(O)c2n1 Show InChI InChI=1S/C10H7Cl2NO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.01E+4	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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447154 (CHEMBL3112886) Show SMILES Cc1cccc(NC(c2ccc3ccc(C)nc3c2O)c2ccccc2[N+]([O-])=O)n1 Show InChI InChI=1S/C23H20N4O3/c1-14-6-5-9-20(24-14)26-22(17-7-3-4-8-19(17)27(29)30)18-13-12-16-11-10-15(2)25-21(16)23(18)28/h3-13,22,28H,1-2H3,(H,24,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.07E+4	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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM32147 (AS-229 | CHLOROXINE | cid_2722) Show SMILES Oc1c(Cl)cc(Cl)c2cccnc12 Show InChI InChI=1S/C9H5Cl2NO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.15E+4	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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447152 (CHEMBL3112888) Show SMILES Cc1ccnc(NC(c2ccccn2)c2ccc3cccnc3c2O)c1 Show InChI InChI=1S/C21H18N4O/c1-14-9-12-23-18(13-14)25-20(17-6-2-3-10-22-17)16-8-7-15-5-4-11-24-19(15)21(16)26/h2-13,20,26H,1H3,(H,23,25)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.34E+4	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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447109 (CHEMBL3112927) Show SMILES Cc1ccc2c(Cl)cc(I)c(O)c2n1 Show InChI InChI=1S/C10H7ClINO/c1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5/h2-4,14H,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.41E+4	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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50447112 (CHEMBL3112924) Show SMILES Cc1cccc(NC(c2ccccn2)c2ccc3cccnc3c2O)c1 Show InChI InChI=1S/C22H19N3O/c1-15-6-4-8-17(14-15)25-21(19-9-2-3-12-23-19)18-11-10-16-7-5-13-24-20(16)22(18)26/h2-14,21,25-26H,1H3	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.67E+4	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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM32188 (CLIOQUINOL | Clioquinol (CQ) | TG2-36-2 | cid_2788) Show SMILES Oc1c(I)cc(Cl)c2cccnc12 Show InChI InChI=1S/C9H5ClINO/c10-6-4-7(11)9(13)8-5(6)2-1-3-12-8/h1-4,13H	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents	Article PubMed	n/a	n/a	2.03E+4	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 LC expressed in Escherichia coli assessed as cleavage of SNAPtide preincubated for 5 mins followed by SNAP...				J Med Chem 57: 669-76 (2014) Article DOI: 10.1021/jm4012164 BindingDB Entry DOI: 10.7270/Q2GH9KDZ
					More data for this Ligand-Target Pair

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