Compile Data Set for Download or QSAR

Found 307 hits with Last Name = 'bavari' and Initial = 's'   

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
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013677 (CHEMBL3264512) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C56H78Cl2N6O4/c1-36(13-12-25-59-24-10-11-28-62-49-22-30-64-51-34-41(58)15-17-44(49)51)45-18-19-46-54-47(35-53(56(45,46)5)68-38(3)66)55(4)23-20-42(31-39(55)32-52(54)67-37(2)65)60-26-8-6-7-9-27-61-48-21-29-63-50-33-40(57)14-16-43(48)50/h14-17,21-22,29-30,33-34,36,39,42,45-47,52-54,59-60H,6-13,18-20,23-28,31-32,35H2,1-5H3,(H,61,63)(H,62,64)/t36-,39+,42+,45-,46+,47+,52-,53+,54+,55+,56-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	103	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013673 (CHEMBL3264509) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C52H70Cl2N6O4/c1-32(9-6-20-55-21-7-23-57-44-17-25-59-46-29-36(53)10-12-39(44)46)41-14-15-42-50-43(31-49(52(41,42)5)64-34(3)62)51(4)19-16-38(27-35(51)28-48(50)63-33(2)61)56-22-8-24-58-45-18-26-60-47-30-37(54)11-13-40(45)47/h10-13,17-18,25-26,29-30,32,35,38,41-43,48-50,55-56H,6-9,14-16,19-24,27-28,31H2,1-5H3,(H,57,59)(H,58,60)/t32-,35+,38?,41-,42+,43+,48-,49+,50+,51+,52-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	171	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013676 (CHEMBL3264511) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C58H82Cl2N6O4/c1-38(15-14-27-61-26-10-6-7-12-29-63-50-23-31-65-52-35-42(59)16-18-45(50)52)47-20-21-48-56-49(37-55(58(47,48)5)70-40(3)68)57(4)25-22-44(33-41(57)34-54(56)69-39(2)67)62-28-11-8-9-13-30-64-51-24-32-66-53-36-43(60)17-19-46(51)53/h16-19,23-24,31-32,35-36,38,41,44,47-49,54-56,61-62H,6-15,20-22,25-30,33-34,37H2,1-5H3,(H,63,65)(H,64,66)/t38-,41+,44-,47-,48+,49+,54-,55+,56+,57+,58-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	285	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50260295 (2-((S)-2-(2-((S)-2-((S)-2-((S)-6-amino-2-((2S,3R)-...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#8])-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O |r| Show InChI InChI=1S/C46H77N13O13S2/c1-25(2)20-32(39(66)51-22-35(62)54-33(24-60)40(67)52-23-36(63)64)58-43(70)31(16-19-74-5)55-42(69)29(14-9-10-17-47)57-45(72)37(27(4)61)59-38(65)26(3)53-41(68)30(15-11-18-50-46(48)49)56-44(71)34(73)21-28-12-7-6-8-13-28/h6-8,12-13,25-27,29-34,37,60-61,73H,9-11,14-24,47H2,1-5H3,(H,51,66)(H,52,67)(H,53,68)(H,54,62)(H,55,69)(H,56,71)(H,57,72)(H,58,70)(H,59,65)(H,63,64)(H4,48,49,50)/t26-,27+,29-,30-,31-,32-,33-,34-,37-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013678 (CHEMBL3264513) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C56H78Cl2N6O4/c1-36(13-12-25-59-24-10-11-28-62-49-22-30-64-51-34-41(58)15-17-44(49)51)45-18-19-46-54-47(35-53(56(45,46)5)68-38(3)66)55(4)23-20-42(31-39(55)32-52(54)67-37(2)65)60-26-8-6-7-9-27-61-48-21-29-63-50-33-40(57)14-16-43(48)50/h14-17,21-22,29-30,33-34,36,39,42,45-47,52-54,59-60H,6-13,18-20,23-28,31-32,35H2,1-5H3,(H,61,63)(H,62,64)/t36-,39+,42-,45-,46+,47+,52-,53+,54+,55+,56-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50242333 ((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...) Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r| Show InChI InChI=1S/C39H66N10O9S2/c1-22(2)20-29(38(57)58)48-35(54)28(16-19-60-5)45-34(53)26(14-9-10-17-40)47-37(56)31(24(4)50)49-32(51)23(3)44-33(52)27(15-11-18-43-39(41)42)46-36(55)30(59)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-31,50,59H,9-11,14-21,40H2,1-5H3,(H,44,52)(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,49,51)(H,57,58)(H4,41,42,43)/t23-,24+,26-,27-,28-,29-,30-,31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					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
Microbiotix Inc Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum toxin BoNT/A light chain				J Med Chem 53: 2264-76 (2010) Article DOI: 10.1021/jm901852f BindingDB Entry DOI: 10.7270/Q2HQ40V7
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013674 (CHEMBL3264510) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C54H74Cl2N6O4/c1-34(11-10-23-57-22-6-7-25-59-46-19-27-61-48-31-38(55)12-14-41(46)48)43-16-17-44-52-45(33-51(54(43,44)5)66-36(3)64)53(4)21-18-40(29-37(53)30-50(52)65-35(2)63)58-24-8-9-26-60-47-20-28-62-49-32-39(56)13-15-42(47)49/h12-15,19-20,27-28,31-32,34,37,40,43-45,50-52,57-58H,6-11,16-18,21-26,29-30,33H2,1-5H3,(H,59,61)(H,60,62)/t34-,37+,40+,43-,44+,45+,50-,51+,52+,53+,54-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384950 (CHEMBL2037386) Show SMILES Clc1ccc2c(NCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1 Show InChI InChI=1S/C42H40Cl2N6S/c43-33-11-13-35-37(17-23-49-39(35)25-33)47-21-1-19-45-27-29-3-7-31(8-4-29)41-15-16-42(51-41)32-9-5-30(6-10-32)28-46-20-2-22-48-38-18-24-50-40-26-34(44)12-14-36(38)40/h3-18,23-26,45-46H,1-2,19-22,27-28H2,(H,47,49)(H,48,50)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	302	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis				Eur J Med Chem 53: 374-9 (2012) Article DOI: 10.1016/j.ejmech.2012.03.043 BindingDB Entry DOI: 10.7270/Q2TB17ZB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384950 (CHEMBL2037386) Show SMILES Clc1ccc2c(NCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1 Show InChI InChI=1S/C42H40Cl2N6S/c43-33-11-13-35-37(17-23-49-39(35)25-33)47-21-1-19-45-27-29-3-7-31(8-4-29)41-15-16-42(51-41)32-9-5-30(6-10-32)28-46-20-2-22-48-38-18-24-50-40-26-34(44)12-14-36(38)40/h3-18,23-26,45-46H,1-2,19-22,27-28H2,(H,47,49)(H,48,50)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	302	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50242333 ((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...) Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r| Show InChI InChI=1S/C39H66N10O9S2/c1-22(2)20-29(38(57)58)48-35(54)28(16-19-60-5)45-34(53)26(14-9-10-17-40)47-37(56)31(24(4)50)49-32(51)23(3)44-33(52)27(15-11-18-43-39(41)42)46-36(55)30(59)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-31,50,59H,9-11,14-21,40H2,1-5H3,(H,44,52)(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,49,51)(H,57,58)(H4,41,42,43)/t23-,24+,26-,27-,28-,29-,30-,31-/m0/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Microbiotix, Inc. Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum botulinum neurotoxin type A light chain				Bioorg Med Chem 19: 7338-48 (2011) Article DOI: 10.1016/j.bmc.2011.10.062 BindingDB Entry DOI: 10.7270/Q2FF3SS3
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013672 (CHEMBL3264508) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])CC(CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C50H66Cl2N6O4/c1-30(7-6-18-53-21-22-57-42-15-19-55-44-27-34(51)8-10-37(42)44)39-12-13-40-48-41(29-47(50(39,40)5)62-32(3)60)49(4)17-14-36(25-33(49)26-46(48)61-31(2)59)54-23-24-58-43-16-20-56-45-28-35(52)9-11-38(43)45/h8-11,15-16,19-20,27-28,30,33,36,39-41,46-48,53-54H,6-7,12-14,17-18,21-26,29H2,1-5H3,(H,55,57)(H,56,58)/t30-,33+,36?,39-,40+,41+,46-,47+,48+,49+,50-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	341	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013675 (CHEMBL3259867) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)NCCCCCCNc1ccnc2cc(Cl)ccc12)OC(C)=O)[C@H](C)CCCNCCCCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C58H82Cl2N6O4/c1-38(15-14-27-61-26-10-6-7-12-29-63-50-23-31-65-52-35-42(59)16-18-45(50)52)47-20-21-48-56-49(37-55(58(47,48)5)70-40(3)68)57(4)25-22-44(33-41(57)34-54(56)69-39(2)67)62-28-11-8-9-13-30-64-51-24-32-66-53-36-43(60)17-19-46(51)53/h16-19,23-24,31-32,35-36,38,41,44,47-49,54-56,61-62H,6-15,20-22,25-30,33-34,37H2,1-5H3,(H,63,65)(H,64,66)/t38-,41+,44+,47-,48+,49+,54-,55+,56+,57+,58-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	389	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50260294 ((S)-2-((S)-6-amino-2-((2S,3R)-2-((S)-2-((S)-5-guan...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r| Show InChI InChI=1S/C33H55N9O8S2/c1-19(38-28(45)23(13-9-16-37-33(35)36)39-30(47)25(51)18-21-10-5-4-6-11-21)27(44)42-26(20(2)43)31(48)40-22(12-7-8-15-34)29(46)41-24(32(49)50)14-17-52-3/h4-6,10-11,19-20,22-26,43,51H,7-9,12-18,34H2,1-3H3,(H,38,45)(H,39,47)(H,40,48)(H,41,46)(H,42,44)(H,49,50)(H4,35,36,37)/t19-,20+,22-,23-,24-,25-,26-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	400	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					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	460	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384951 (CHEMBL2037387) Show SMILES Clc1ccc2c(NCCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1 Show InChI InChI=1S/C44H44Cl2N6S/c45-35-13-15-37-39(19-25-51-41(37)27-35)49-23-3-1-21-47-29-31-5-9-33(10-6-31)43-17-18-44(53-43)34-11-7-32(8-12-34)30-48-22-2-4-24-50-40-20-26-52-42-28-36(46)14-16-38(40)42/h5-20,25-28,47-48H,1-4,21-24,29-30H2,(H,49,51)(H,50,52)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	535	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis				Eur J Med Chem 53: 374-9 (2012) Article DOI: 10.1016/j.ejmech.2012.03.043 BindingDB Entry DOI: 10.7270/Q2TB17ZB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384440 (CHEMBL2035505 | CHEMBL2037389) Show SMILES Clc1ccc2c(NCCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1 |t:36,66| Show InChI InChI=1S/C52H48Cl2N12O4/c53-37-7-9-41-43(11-17-57-45(41)29-37)55-13-1-15-63-49(67)35-23-33(47-59-19-20-60-47)25-39(27-35)65-51(69)31-3-5-32(6-4-31)52(70)66-40-26-34(48-61-21-22-62-48)24-36(28-40)50(68)64-16-2-14-56-44-12-18-58-46-30-38(54)8-10-42(44)46/h3-12,17-18,23-30H,1-2,13-16,19-22H2,(H,55,57)(H,56,58)(H,59,60)(H,61,62)(H,63,67)(H,64,68)(H,65,69)(H,66,70)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	572	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...				ACS Med Chem Lett 1: 301-305 (2010) Article DOI: 10.1021/ml100056v BindingDB Entry DOI: 10.7270/Q2G73FRR
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384440 (CHEMBL2035505 | CHEMBL2037389) Show SMILES Clc1ccc2c(NCCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1 |t:36,66| Show InChI InChI=1S/C52H48Cl2N12O4/c53-37-7-9-41-43(11-17-57-45(41)29-37)55-13-1-15-63-49(67)35-23-33(47-59-19-20-60-47)25-39(27-35)65-51(69)31-3-5-32(6-4-31)52(70)66-40-26-34(48-61-21-22-62-48)24-36(28-40)50(68)64-16-2-14-56-44-12-18-58-46-30-38(54)8-10-42(44)46/h3-12,17-18,23-30H,1-2,13-16,19-22H2,(H,55,57)(H,56,58)(H,59,60)(H,61,62)(H,63,67)(H,64,68)(H,65,69)(H,66,70)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	572	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis				Eur J Med Chem 53: 374-9 (2012) Article DOI: 10.1016/j.ejmech.2012.03.043 BindingDB Entry DOI: 10.7270/Q2TB17ZB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50302031 (2-(4-(4-(N'-(3-(7-chloroquinolin-4-ylamino)propyl)...) Show SMILES NC(=N)c1ccc2cc([nH]c2c1)-c1ccc(Oc2ccc(cc2)C(=N)NCCCNc2ccnc3cc(Cl)ccc23)cc1 Show InChI InChI=1S/C34H30ClN7O/c35-25-8-13-28-29(14-17-40-32(28)20-25)39-15-1-16-41-34(38)22-6-11-27(12-7-22)43-26-9-4-21(5-10-26)30-18-23-2-3-24(33(36)37)19-31(23)42-30/h2-14,17-20,42H,1,15-16H2,(H3,36,37)(H2,38,41)(H,39,40)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute at Frederick Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay				Bioorg Med Chem Lett 19: 5811-3 (2009) Article DOI: 10.1016/j.bmcl.2009.01.111 BindingDB Entry DOI: 10.7270/Q2988720
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50302032 (2-(4-(4-carbamimidoylphenoxy)phenyl)-N'-(3-(7-chlo...) Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(=N)NCCCNc2ccnc3cc(Cl)ccc23)cc1 Show InChI InChI=1S/C34H30ClN7O/c35-25-8-13-28-29(14-17-40-32(28)20-25)39-15-1-16-41-34(38)24-3-2-23-18-30(42-31(23)19-24)21-4-9-26(10-5-21)43-27-11-6-22(7-12-27)33(36)37/h2-14,17-20,42H,1,15-16H2,(H3,36,37)(H2,38,41)(H,39,40)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	600	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute at Frederick Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay				Bioorg Med Chem Lett 19: 5811-3 (2009) Article DOI: 10.1016/j.bmcl.2009.01.111 BindingDB Entry DOI: 10.7270/Q2988720
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50242339 ((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...) Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](-[#8])=O |r| Show InChI InChI=1S/C37H62N10O9S/c1-20(2)18-27(36(55)56)46-30(49)21(3)42-32(51)25(14-9-10-16-38)45-35(54)29(23(5)48)47-31(50)22(4)43-33(52)26(15-11-17-41-37(39)40)44-34(53)28(57)19-24-12-7-6-8-13-24/h6-8,12-13,20-23,25-29,48,57H,9-11,14-19,38H2,1-5H3,(H,42,51)(H,43,52)(H,44,53)(H,45,54)(H,46,49)(H,47,50)(H,55,56)(H4,39,40,41)/t21-,22-,23+,25-,26-,27-,28-,29-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50242337 ((S)-2-{(S)-2-[(S)-6-Amino-2-((S)-2-{(S)-2-[(S)-5-g...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C38H64N10O8S2/c1-22(2)20-29(37(55)56)48-35(53)28(16-19-58-5)46-34(52)26(14-9-10-17-39)45-32(50)24(4)43-31(49)23(3)44-33(51)27(15-11-18-42-38(40)41)47-36(54)30(57)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-30,57H,9-11,14-21,39H2,1-5H3,(H,43,49)(H,44,51)(H,45,50)(H,46,52)(H,47,54)(H,48,53)(H,55,56)(H4,40,41,42)/t23-,24-,26-,27-,28-,29-,30-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	700	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50308031 (CHEMBL591192 | N-(7-(7-aminoheptylamino)heptyl)-5-...) Show SMILES NCCCCCCCNCCCCCCCNC(=O)c1cc(CCC(=O)NO)c(CCC(O)(c2ccccc2)c2ccccc2)[nH]1 Show InChI InChI=1S/C37H55N5O4/c38-25-13-3-1-4-14-26-39-27-15-5-2-6-16-28-40-36(44)34-29-30(21-22-35(43)42-46)33(41-34)23-24-37(45,31-17-9-7-10-18-31)32-19-11-8-12-20-32/h7-12,17-20,29,39,41,45-46H,1-6,13-16,21-28,38H2,(H,40,44)(H,42,43)	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
Microbiotix Inc Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum toxin BoNT/A light chain				J Med Chem 53: 2264-76 (2010) Article DOI: 10.1021/jm901852f BindingDB Entry DOI: 10.7270/Q2HQ40V7
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384949 (CHEMBL2037288) Show SMILES Clc1ccc2c(NCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1 Show InChI InChI=1S/C40H36Cl2N6S/c41-31-9-11-33-35(15-17-45-37(33)23-31)47-21-19-43-25-27-1-5-29(6-2-27)39-13-14-40(49-39)30-7-3-28(4-8-30)26-44-20-22-48-36-16-18-46-38-24-32(42)10-12-34(36)38/h1-18,23-24,43-44H,19-22,25-26H2,(H,45,47)(H,46,48)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	882	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis				Eur J Med Chem 53: 374-9 (2012) Article DOI: 10.1016/j.ejmech.2012.03.043 BindingDB Entry DOI: 10.7270/Q2TB17ZB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384952 (CHEMBL2037388) Show SMILES Clc1ccc2c(NCCCCCNCc3ccc(cc3)-c3ccc(s3)-c3ccc(CNCCCCCNc4ccnc5cc(Cl)ccc45)cc3)ccnc2c1 Show InChI InChI=1S/C46H48Cl2N6S/c47-37-15-17-39-41(21-27-53-43(39)29-37)51-25-5-1-3-23-49-31-33-7-11-35(12-8-33)45-19-20-46(55-45)36-13-9-34(10-14-36)32-50-24-4-2-6-26-52-42-22-28-54-44-30-38(48)16-18-40(42)44/h7-22,27-30,49-50H,1-6,23-26,31-32H2,(H,51,53)(H,52,54)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	889	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis				Eur J Med Chem 53: 374-9 (2012) Article DOI: 10.1016/j.ejmech.2012.03.043 BindingDB Entry DOI: 10.7270/Q2TB17ZB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384439 (CHEMBL2035506) Show SMILES Clc1ccc2c(NCCCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1 |t:37,68| Show InChI InChI=1S/C54H52Cl2N12O4/c55-39-9-11-43-45(13-19-59-47(43)31-39)57-15-1-3-17-65-51(69)37-25-35(49-61-21-22-62-49)27-41(29-37)67-53(71)33-5-7-34(8-6-33)54(72)68-42-28-36(50-63-23-24-64-50)26-38(30-42)52(70)66-18-4-2-16-58-46-14-20-60-48-32-40(56)10-12-44(46)48/h5-14,19-20,25-32H,1-4,15-18,21-24H2,(H,57,59)(H,58,60)(H,61,62)(H,63,64)(H,65,69)(H,66,70)(H,67,71)(H,68,72)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...				ACS Med Chem Lett 1: 301-305 (2010) Article DOI: 10.1021/ml100056v BindingDB Entry DOI: 10.7270/Q2G73FRR
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50242336 ((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](-[#6])-[#6])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C41H70N10O9S2/c1-23(2)21-30(40(59)60)49-35(54)29(17-20-62-6)46-34(53)27(15-10-11-18-42)48-39(58)33(25(5)52)51-38(57)32(24(3)4)50-36(55)28(16-12-19-45-41(43)44)47-37(56)31(61)22-26-13-8-7-9-14-26/h7-9,13-14,23-25,27-33,52,61H,10-12,15-22,42H2,1-6H3,(H,46,53)(H,47,56)(H,48,58)(H,49,54)(H,50,55)(H,51,57)(H,59,60)(H4,43,44,45)/t25-,27+,28+,29+,30+,31+,32+,33+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50260296 (CHEMBL501525 | CRATKML) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#16])-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C33H63N11O9S2/c1-17(2)15-24(32(52)53)43-30(50)23(11-14-55-5)41-29(49)21(9-6-7-12-34)42-31(51)25(19(4)45)44-26(46)18(3)39-28(48)22(10-8-13-38-33(36)37)40-27(47)20(35)16-54/h17-25,45,54H,6-16,34-35H2,1-5H3,(H,39,48)(H,40,47)(H,41,49)(H,42,51)(H,43,50)(H,44,46)(H,52,53)(H4,36,37,38)/t18-,19+,20-,21-,22-,23-,24-,25-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384441 (CHEMBL2035503) Show SMILES Clc1ccc2c(NCCNC(=O)c3cc(NC(=O)c4ccc(cc4)C(=O)Nc4cc(cc(c4)C4=NCCN4)C(=O)NCCNc4ccnc5cc(Cl)ccc45)cc(c3)C3=NCCN3)ccnc2c1 |t:35,64| Show InChI InChI=1S/C50H44Cl2N12O4/c51-35-5-7-39-41(9-11-53-43(39)27-35)55-13-19-61-47(65)33-21-31(45-57-15-16-58-45)23-37(25-33)63-49(67)29-1-2-30(4-3-29)50(68)64-38-24-32(46-59-17-18-60-46)22-34(26-38)48(66)62-20-14-56-42-10-12-54-44-28-36(52)6-8-40(42)44/h1-12,21-28H,13-20H2,(H,53,55)(H,54,56)(H,57,58)(H,59,60)(H,61,65)(H,62,66)(H,63,67)(H,64,68)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2.12E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...				ACS Med Chem Lett 1: 301-305 (2010) Article DOI: 10.1021/ml100056v BindingDB Entry DOI: 10.7270/Q2G73FRR
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50242338 ((S)-2-{(S)-2-[(S)-2-((2S,3R)-2-{(S)-2-[(S)-5-Guani...) Show SMILES [#6]-[#16]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](-[#8])=O |r| Show InChI InChI=1S/C36H59N9O9S2/c1-19(2)17-26(35(53)54)44-32(50)25(14-16-56-6)42-29(47)20(3)41-34(52)28(22(5)46)45-30(48)21(4)40-31(49)24(13-10-15-39-36(37)38)43-33(51)27(55)18-23-11-8-7-9-12-23/h7-9,11-12,19-22,24-28,46,55H,10,13-18H2,1-6H3,(H,40,49)(H,41,52)(H,42,47)(H,43,51)(H,44,50)(H,45,48)(H,53,54)(H4,37,38,39)/t20-,21-,22+,24-,25-,26-,27-,28-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50240902 ((2E)-2-{4-[6-((E)-{[(E)-amino(imino)methyl]hydrazo...) Show SMILES NC(=N)NN=Cc1ccc(cc1)-c1cc2ccc(C=NNC(N)=N)cc2s1 |w:18.18,4.3| Show InChI InChI=1S/C18H18N8S/c19-17(20)25-23-9-11-1-4-13(5-2-11)16-8-14-6-3-12(7-15(14)27-16)10-24-26-18(21)22/h1-10H,(H4,19,20,25)(H4,21,22,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013658 (CHEMBL3264499) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](N)CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H](C)CCCNCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C39H57ClN4O4/c1-23(7-6-15-42-17-18-44-33-13-16-43-34-21-27(40)8-9-29(33)34)30-10-11-31-37-32(22-36(39(30,31)5)48-25(3)46)38(4)14-12-28(41)19-26(38)20-35(37)47-24(2)45/h8-9,13,16,21,23,26,28,30-32,35-37,42H,6-7,10-12,14-15,17-20,22,41H2,1-5H3,(H,43,44)/t23-,26+,28-,30-,31+,32+,35-,36+,37+,38+,39-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.22E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013659 (CHEMBL3264500) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@H](N)CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C40H59ClN4O4/c1-24(8-6-16-43-17-7-18-44-34-14-19-45-35-22-28(41)9-10-30(34)35)31-11-12-32-38-33(23-37(40(31,32)5)49-26(3)47)39(4)15-13-29(42)20-27(39)21-36(38)48-25(2)46/h9-10,14,19,22,24,27,29,31-33,36-38,43H,6-8,11-13,15-18,20-21,23,42H2,1-5H3,(H,44,45)/t24-,27+,29-,31-,32+,33+,36-,37+,38+,39+,40-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	3.45E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50260293 ((S)-6-amino-2-((2S,3R)-2-((S)-2-((S)-5-guanidino-2...) Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O |r| Show InChI InChI=1S/C28H46N8O7S/c1-16(23(38)36-22(17(2)37)26(41)35-20(27(42)43)11-6-7-13-29)33-24(39)19(12-8-14-32-28(30)31)34-25(40)21(44)15-18-9-4-3-5-10-18/h3-5,9-10,16-17,19-22,37,44H,6-8,11-15,29H2,1-2H3,(H,33,39)(H,34,40)(H,35,41)(H,36,38)(H,42,43)(H4,30,31,32)/t16-,17+,19-,20-,21-,22-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	4.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013668 (CHEMBL3264171) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCNCCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C42H60ClN3O6/c1-25(9-7-17-44-18-8-19-45-36-15-20-46-37-23-30(43)10-11-32(36)37)33-12-13-34-40-35(24-39(42(33,34)6)52-28(4)49)41(5)16-14-31(50-26(2)47)21-29(41)22-38(40)51-27(3)48/h10-11,15,20,23,25,29,31,33-35,38-40,44H,7-9,12-14,16-19,21-22,24H2,1-6H3,(H,45,46)/t25-,29+,31-,33-,34+,35+,38-,39+,40+,41+,42-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	5.67E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50240901 (2-((1E,3E,5E)-6-{5-[(E)-amino(imino)methyl]-1-benz...) Show SMILES NC(=N)c1ccc2oc(\C=C\C=C\C=C\c3cc4cc(ccc4o3)C(N)=N)cc2c1 Show InChI InChI=1S/C24H20N4O2/c25-23(26)15-7-9-21-17(11-15)13-19(29-21)5-3-1-2-4-6-20-14-18-12-16(24(27)28)8-10-22(18)30-20/h1-14H,(H3,25,26)(H3,27,28)/b2-1+,5-3+,6-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013667 (CHEMBL450398) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCNCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C41H58ClN3O6/c1-24(8-7-16-43-18-19-45-35-14-17-44-36-22-29(42)9-10-31(35)36)32-11-12-33-39-34(23-38(41(32,33)6)51-27(4)48)40(5)15-13-30(49-25(2)46)20-28(40)21-37(39)50-26(3)47/h9-10,14,17,22,24,28,30,32-34,37-39,43H,7-8,11-13,15-16,18-21,23H2,1-6H3,(H,44,45)/t24-,28+,30-,32-,33+,34+,37-,38+,39+,40+,41-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	6.99E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013645 (CHEMBL3264183) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCN(C)CCCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C43H62ClN3O6/c1-26(10-8-20-47(7)21-9-18-45-37-16-19-46-38-24-31(44)11-12-33(37)38)34-13-14-35-41-36(25-40(43(34,35)6)53-29(4)50)42(5)17-15-32(51-27(2)48)22-30(42)23-39(41)52-28(3)49/h11-12,16,19,24,26,30,32,34-36,39-41H,8-10,13-15,17-18,20-23,25H2,1-7H3,(H,45,46)/t26-,30+,32-,34-,35+,36+,39-,40+,41+,42+,43-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7.69E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50242334 ((S)-2-{(S)-2-[(S)-6-Amino-2-((2S,3R)-2-{(S)-2-[(S)...) Show SMILES CSCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](S)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(O)=O |r| Show InChI InChI=1S/C39H66N10O9S2/c1-22(2)20-29(38(57)58)48-35(54)28(16-19-60-5)45-34(53)26(14-9-10-17-40)47-37(56)31(24(4)50)49-32(51)23(3)44-33(52)27(15-11-18-43-39(41)42)46-36(55)30(59)21-25-12-7-6-8-13-25/h6-8,12-13,22-24,26-31,50,59H,9-11,14-21,40H2,1-5H3,(H,44,52)(H,45,53)(H,46,55)(H,47,56)(H,48,54)(H,49,51)(H,57,58)(H4,41,42,43)/t23-,24+,26-,27-,28-,29-,30+,31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50343187 (CHEMBL1773155 | N,N'-Bis(3-aminopropyl)-3,9-dimeth...) Show SMILES Cc1cc(NCCCN)c2ccc3c(ccc4c(NCCCN)cc(C)nc34)c2n1 Show InChI InChI=1S/C24H30N6/c1-15-13-21(27-11-3-9-25)19-7-6-18-17(23(19)29-15)5-8-20-22(28-12-4-10-26)14-16(2)30-24(18)20/h5-8,13-14H,3-4,9-12,25-26H2,1-2H3,(H,27,29)(H,28,30)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A light chain at 20 uM				J Med Chem 54: 1157-69 (2011) Article DOI: 10.1021/jm100938u BindingDB Entry DOI: 10.7270/Q26T0MZR
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384438 (CHEMBL2035504) Show SMILES CCCCNC(=O)c1cc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(cc(c2)C2=NCCN2)C(=O)NCCCC)cc(c1)C1=NCCN1 |t:30,47| Show InChI InChI=1S/C36H42N8O4/c1-3-5-11-41-33(45)27-17-25(31-37-13-14-38-31)19-29(21-27)43-35(47)23-7-9-24(10-8-23)36(48)44-30-20-26(32-39-15-16-40-32)18-28(22-30)34(46)42-12-6-4-2/h7-10,17-22H,3-6,11-16H2,1-2H3,(H,37,38)(H,39,40)(H,41,45)(H,42,46)(H,43,47)(H,44,48)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.52E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition of SNAP-25 (187-203) substrate hydrolysis by RP-HPLC-based assay in pre...				ACS Med Chem Lett 1: 301-305 (2010) Article DOI: 10.1021/ml100056v BindingDB Entry DOI: 10.7270/Q2G73FRR
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384438 (CHEMBL2035504) Show SMILES CCCCNC(=O)c1cc(NC(=O)c2ccc(cc2)C(=O)Nc2cc(cc(c2)C2=NCCN2)C(=O)NCCCC)cc(c1)C1=NCCN1 |t:30,47| Show InChI InChI=1S/C36H42N8O4/c1-3-5-11-41-33(45)27-17-25(31-37-13-14-38-31)19-29(21-27)43-35(47)23-7-9-24(10-8-23)36(48)44-30-20-26(32-39-15-16-40-32)18-28(22-30)34(46)42-12-6-4-2/h7-10,17-22H,3-6,11-16H2,1-2H3,(H,37,38)(H,39,40)(H,41,45)(H,42,46)(H,43,47)(H,44,48)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.52E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis				Eur J Med Chem 53: 374-9 (2012) Article DOI: 10.1016/j.ejmech.2012.03.043 BindingDB Entry DOI: 10.7270/Q2TB17ZB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50343188 (CHEMBL1773156 | N,N'-Bis(2-aminoethyl)-3,9-dimethy...) Show SMILES Cc1cc(NCCN)c2ccc3c(ccc4c(NCCN)cc(C)nc34)c2n1 Show InChI InChI=1S/C22H26N6/c1-13-11-19(25-9-7-23)17-5-4-16-15(21(17)27-13)3-6-18-20(26-10-8-24)12-14(2)28-22(16)18/h3-6,11-12H,7-10,23-24H2,1-2H3,(H,25,27)(H,26,28)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	8.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of clostridium botulinum Botulinum neurotoxin type A light chain at 20 uM				J Med Chem 54: 1157-69 (2011) Article DOI: 10.1021/jm100938u BindingDB Entry DOI: 10.7270/Q26T0MZR
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50100895 (2-(4-(4-carbamimidoylphenoxy)phenyl)-1H-indole-6-c...) Show SMILES NC(=N)c1ccc(Oc2ccc(cc2)-c2cc3ccc(cc3[nH]2)C(N)=N)cc1 Show InChI InChI=1S/C22H19N5O/c23-21(24)14-5-9-18(10-6-14)28-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)27-19/h1-12,27H,(H3,23,24)(H3,25,26)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Patents Similars	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute at Frederick Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum neurotoxin A light chain by HPLC-based assay				Bioorg Med Chem Lett 19: 5811-3 (2009) Article DOI: 10.1016/j.bmcl.2009.01.111 BindingDB Entry DOI: 10.7270/Q2988720
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50260300 (6-(4,5-dihydro-1H-imidazol-2-yl)-2-(2-(2-(4,5-dihy...) Show SMILES C1CN=C(N1)c1cc2ccc(\C=C\c3cc4ccc(cc4[nH]3)C3=NCCN3)cc2[nH]1 |c:2,t:25| Show InChI InChI=1S/C24H22N6/c1-3-17-13-22(24-27-9-10-28-24)30-20(17)11-15(1)2-6-19-12-16-4-5-18(14-21(16)29-19)23-25-7-8-26-23/h1-6,11-14,29-30H,7-10H2,(H,25,26)(H,27,28)/b6-2+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents	Article PubMed	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50384948 (CHEMBL2037287) Show SMILES NC(=N)c1ccc(cc1)-c1ccc(s1)-c1ccc(cc1)C(N)=N Show InChI InChI=1S/C18H16N4S/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22/h1-10H,(H3,19,20)(H3,21,22)	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	1.09E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Competitive inhibition of clostridium botulinum Botulinum neurotoxin type A light chain by RP-HPLC analysis				Eur J Med Chem 53: 374-9 (2012) Article DOI: 10.1016/j.ejmech.2012.03.043 BindingDB Entry DOI: 10.7270/Q2TB17ZB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50260292 ((2S,3R)-2-{(S)-2-[(S)-5-Guanidino-2-((S)-2-mercapt...) Show SMILES [#6]-[#6@@H](-[#8])-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](-[#8])=O |r| Show InChI InChI=1S/C22H34N6O6S/c1-12(18(30)28-17(13(2)29)21(33)34)26-19(31)15(9-6-10-25-22(23)24)27-20(32)16(35)11-14-7-4-3-5-8-14/h3-5,7-8,12-13,15-17,29,35H,6,9-11H2,1-2H3,(H,26,31)(H,27,32)(H,28,30)(H,33,34)(H4,23,24,25)/t12-,13+,15-,16-,17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	3.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum)	BDBM50013644 (CHEMBL3264182) Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])C[C@H](OC(C)=O)[C@]12C)OC(C)=O)OC(C)=O)[C@H](C)CCCN(C)CCNc1ccnc2cc(Cl)ccc12 |r| Show InChI InChI=1S/C42H60ClN3O6/c1-25(9-8-19-46(7)20-18-45-36-15-17-44-37-23-30(43)10-11-32(36)37)33-12-13-34-40-35(24-39(42(33,34)6)52-28(4)49)41(5)16-14-31(50-26(2)47)21-29(41)22-38(40)51-27(3)48/h10-11,15,17,23,25,29,31,33-35,38-40H,8-9,12-14,16,18-22,24H2,1-7H3,(H,44,45)/t25-,29+,31-,33-,34+,35+,38-,39+,40+,41+,42-/m1/s1	PDB MMDB NCI pathway Reactome pathway UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	3.45E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Belgrade Curated by ChEMBL					Assay Description Inhibition of Clostridium botulinum recombinant BoNT/A light chain using N-terminal acetylated, C-terminal aminated SNAP-25 (187-203) as substrate by...				J Med Chem 57: 4134-53 (2014) Article DOI: 10.1021/jm500033r BindingDB Entry DOI: 10.7270/Q20Z74TB
					More data for this Ligand-Target Pair
Botulinum neurotoxin type A (Clostridium botulinum (strain Hall / ATCC 3502 / N...)	BDBM50242311 ((S)-5-Guanidino-2-((S)-2-mercapto-3-phenyl-propion...) Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#16])-[#6]-c1ccccc1)-[#6](-[#8])=O |r| Show InChI InChI=1S/C15H22N4O3S/c16-15(17)18-8-4-7-11(14(21)22)19-13(20)12(23)9-10-5-2-1-3-6-10/h1-3,5-6,11-12,23H,4,7-9H2,(H,19,20)(H,21,22)(H4,16,17,18)/t11-,12-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	6.00E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
SAIC-Frederick, Inc. Curated by ChEMBL					Assay Description Inhibition of BoNT/A light chain metalloprotease activity				J Biol Chem 282: 5004-14 (2007) Article DOI: 10.1074/jbc.M608166200 BindingDB Entry DOI: 10.7270/Q20C4VJF
					More data for this Ligand-Target Pair

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