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PubMed code 22516424

Compile data set for download or QSAR
Found 7 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50384950
PNG
(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)
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 302n/an/an/an/an/an/an/an/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)		BDBM50384951
PNG
(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)
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 535n/an/an/an/an/an/an/an/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
PNG
(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)
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 572n/an/an/an/an/an/an/an/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)		BDBM50384949
PNG
(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)
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 882n/an/an/an/an/an/an/an/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
PNG
(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)
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 889n/an/an/an/an/an/an/an/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)		BDBM50384438
PNG
(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)
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 8.52E+3n/an/an/an/an/an/an/an/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)		BDBM50384948
PNG
(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)
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 1.09E+4n/an/an/an/an/an/an/an/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
* indicates data uncertainty>20%