Compile Data Set for Download or QSAR

Found 107 hits with Last Name = 'caglic' and Initial = 'd'   

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)	BDBM50383525 (CHEMBL2032269) Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cccnc1 Show InChI InChI=1S/C14H11ClN2O2/c15-13-8-11(12-2-1-7-16-9-12)4-3-10(13)5-6-14(18)17-19/h1-9,19H,(H,17,18)/b6-5+	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	230	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50383533 (CHEMBL2032254) Show SMILES Nc1ccccc1-c1ccc(\C=C\C(=O)NO)c(Cl)c1 Show InChI InChI=1S/C15H13ClN2O2/c16-13-9-11(12-3-1-2-4-14(12)17)6-5-10(13)7-8-15(19)18-20/h1-9,20H,17H2,(H,18,19)/b8-7+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	550	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50383550 (CHEMBL2032381) Show SMILES COc1ccc(cn1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1 Show InChI InChI=1S/C15H13ClN2O3/c1-21-15-7-5-12(9-17-15)11-3-2-10(13(16)8-11)4-6-14(19)18-20/h2-9,20H,1H3,(H,18,19)/b6-4+	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	560	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50383556 (CHEMBL2032387) Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1ccncc1 Show InChI InChI=1S/C14H11ClN2O2/c15-13-9-12(10-5-7-16-8-6-10)2-1-11(13)3-4-14(18)17-19/h1-9,19H,(H,17,18)/b4-3+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	610	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50383532 (CHEMBL2032249) Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cc(F)c(F)c(F)c1 Show InChI InChI=1S/C15H9ClF3NO2/c16-11-5-9(2-1-8(11)3-4-14(21)20-22)10-6-12(17)15(19)13(18)7-10/h1-7,22H,(H,20,21)/b4-3+	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	640	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50383552 (CHEMBL2032383) Show SMILES COc1ncccc1-c1ccc(\C=C\C(=O)NO)c(Cl)c1 Show InChI InChI=1S/C15H13ClN2O3/c1-21-15-12(3-2-8-17-15)11-5-4-10(13(16)9-11)6-7-14(19)18-20/h2-9,20H,1H3,(H,18,19)/b7-6+	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	660	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					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	670	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50383527 (CHEMBL2032250) Show SMILES ONC(=O)\C=C\c1ccc(Br)cc1Cl Show InChI InChI=1S/C9H7BrClNO2/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	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	690	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50383551 (CHEMBL2032382) Show SMILES COc1cc(C)c(cn1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1 Show InChI InChI=1S/C16H15ClN2O3/c1-10-7-16(22-2)18-9-13(10)12-4-3-11(14(17)8-12)5-6-15(20)19-21/h3-9,21H,1-2H3,(H,19,20)/b6-5+	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	750	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					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)	BDBM50383531 (CHEMBL2032248) Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1ccc(F)cc1F Show InChI InChI=1S/C15H10ClF2NO2/c16-13-7-10(12-5-4-11(17)8-14(12)18)2-1-9(13)3-6-15(20)19-21/h1-8,21H,(H,19,20)/b6-3+	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	980	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					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)	BDBM50383545 (CHEMBL2032266) Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)N1CCCCC1 Show InChI InChI=1S/C14H17ClN2O2/c15-13-10-12(17-8-2-1-3-9-17)6-4-11(13)5-7-14(18)16-19/h4-7,10,19H,1-3,8-9H2,(H,16,18)/b7-5+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.13E+3	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50383565 (CHEMBL2032396) Show SMILES Cc1noc(C)c1-c1ccc(\C=C\C(=O)NO)c(Cl)c1 Show InChI InChI=1S/C14H13ClN2O3/c1-8-14(9(2)20-17-8)11-4-3-10(12(15)7-11)5-6-13(18)16-19/h3-7,19H,1-2H3,(H,16,18)/b6-5+	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.16E+3	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					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)	BDBM50383558 (CHEMBL2032389) Show SMILES COc1ncc(cn1)-c1ccc(\C=C\C(=O)NO)c(Cl)c1 Show InChI InChI=1S/C14H12ClN3O3/c1-21-14-16-7-11(8-17-14)10-3-2-9(12(15)6-10)4-5-13(19)18-20/h2-8,20H,1H3,(H,18,19)/b5-4+	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	1.21E+3	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50383529 (CHEMBL2032252) Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1ccccc1 Show InChI InChI=1S/C15H12ClNO2/c16-14-10-13(11-4-2-1-3-5-11)7-6-12(14)8-9-15(18)17-19/h1-10,19H,(H,17,18)/b9-8+	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	1.23E+3	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50383562 (CHEMBL2032393) Show SMILES Cn1nccc1-c1ccc(\C=C\C(=O)NO)c(Cl)c1 Show InChI InChI=1S/C13H12ClN3O2/c1-17-12(6-7-15-17)10-3-2-9(11(14)8-10)4-5-13(18)16-19/h2-8,19H,1H3,(H,16,18)/b5-4+	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	1.32E+3	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					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)	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)	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)	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)	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)	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)	BDBM50383557 (CHEMBL2032388) Show SMILES ONC(=O)\C=C\c1ccc(cc1Cl)-c1cncnc1 Show InChI InChI=1S/C13H10ClN3O2/c14-12-5-10(11-6-15-8-16-7-11)2-1-9(12)3-4-13(18)17-19/h1-8,19H,(H,17,18)/b4-3+	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	2.79E+3	n/a	n/a	n/a	n/a	n/a	n/a
Fox Chase Chemical Diversity Center Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A using SNAPide as substrate by FRET analysis				Bioorg Med Chem Lett 22: 3754-7 (2012) Article DOI: 10.1016/j.bmcl.2012.04.019 BindingDB Entry DOI: 10.7270/Q21C1XWX
					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)	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)	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)	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)	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)	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)	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)	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)	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

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