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Compile Data Set for Download or QSAR

Found 34 hits with Last Name = 'hermone' and Initial = 'ar'   
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 (strain Hall / ATCC 3502 / N...)		BDBM50242333
PNG
((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
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 300n/an/an/an/an/an/an/an/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...)		BDBM50260295
PNG
(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
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 300n/an/an/an/an/an/an/an/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...)		BDBM50260294
PNG
((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
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 400n/an/an/an/an/an/an/an/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)		BDBM50302031
PNG
(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)
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 600n/an/an/an/an/an/an/an/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
PNG
(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)
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 600n/an/an/an/an/an/an/an/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
PNG
((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
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 700n/an/an/an/an/an/an/an/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
PNG
((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
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 700n/an/an/an/an/an/an/an/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...)		BDBM50242336
PNG
((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
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 2.00E+3n/an/an/an/an/an/an/an/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
PNG
(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
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 2.00E+3n/an/an/an/an/an/an/an/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...)		BDBM50242338
PNG
((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
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 3.00E+3n/an/an/an/an/an/an/an/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
PNG
((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)
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 3.00E+3n/an/an/an/an/an/an/an/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...)		BDBM50260293
PNG
((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
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 4.00E+3n/an/an/an/an/an/an/an/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...)		BDBM50240901
PNG
(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+
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 6.00E+3n/an/an/an/an/an/an/an/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...)		BDBM50242334
PNG
((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
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 8.00E+3n/an/an/an/an/an/an/an/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)		BDBM50100895
PNG
(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)
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 1.00E+4n/an/an/an/an/an/an/an/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
PNG
(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+
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 1.00E+4n/an/an/an/an/an/an/an/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...)		BDBM50260292
PNG
((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
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 3.00E+4n/an/an/an/an/an/an/an/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...)		BDBM50242311
PNG
((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
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 6.00E+4n/an/an/an/an/an/an/an/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...)		BDBM50260291
PNG
((S)-2-[(S)-5-Guanidino-2-((S)-2-mercapto-3-phenyl-...)
Show SMILES [#6]-[#6@H](-[#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/C18H27N5O4S/c1-11(17(26)27)22-15(24)13(8-5-9-21-18(19)20)23-16(25)14(28)10-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,28H,5,8-10H2,1H3,(H,22,24)(H,23,25)(H,26,27)(H4,19,20,21)/t11-,13-,14-/m0/s1
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 6.00E+4n/an/an/an/an/an/an/an/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...)		BDBM50242335
PNG
((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](CCCCN)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/C39H66N8O9S2/c1-23(2)21-30(39(55)56)46-36(52)29(17-20-58-5)43-35(51)28(16-10-12-19-41)45-38(54)32(25(4)48)47-33(49)24(3)42-34(50)27(15-9-11-18-40)44-37(53)31(57)22-26-13-7-6-8-14-26/h6-8,13-14,23-25,27-32,48,57H,9-12,15-22,40-41H2,1-5H3,(H,42,50)(H,43,51)(H,44,53)(H,45,54)(H,46,52)(H,47,49)(H,55,56)/t24-,25+,27-,28-,29-,30-,31-,32-/m0/s1
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>3.00E+5n/an/an/an/an/an/an/an/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)		BDBM50100895
PNG
(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)
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n/an/a 3.00E+3n/an/an/an/an/an/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 A2 [1-425]


(Clostridium botulinum)		BDBM23299
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 4 ...)
Show SMILES Clc1ccc2c(NCCCN(CCCNc3ccnc4cc(Cl)ccc34)CCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
Show InChI InChI=1S/C36H36Cl3N7/c37-25-4-7-28-31(10-16-43-34(28)22-25)40-13-1-19-46(20-2-14-41-32-11-17-44-35-23-26(38)5-8-29(32)35)21-3-15-42-33-12-18-45-36-24-27(39)6-9-30(33)36/h4-12,16-18,22-24H,1-3,13-15,19-21H2,(H,40,43)(H,41,44)(H,42,45)
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n/an/a 3.20E+3n/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...

J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A2 [1-425]


(Clostridium botulinum)		BDBM23298
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 3 ...)
Show SMILES [H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC)NCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C40H56ClN3O6/c1-23(7-12-37(47)48-6)30-10-11-31-38-32(22-36(40(30,31)5)50-25(3)46)39(4)15-13-28(19-26(39)20-35(38)49-24(2)45)42-17-18-44-33-14-16-43-34-21-27(41)8-9-29(33)34/h8-9,14,16,21,23,26,28,30-32,35-36,38,42H,7,10-13,15,17-20,22H2,1-6H3,(H,43,44)/t23-,26+,28-,30-,31?,32?,35-,36+,38?,39+,40-/m1/s1
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n/an/a 7.00E+3n/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...

J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A2 [1-425]


(Clostridium botulinum)		BDBM23296
PNG
((2S,5R,7S,9R,14R,15R,16S)-14-[(1R)-4-({2-[(7-chlor...)
Show SMILES [H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCCNCCNc1ccnc2cc(Cl)ccc12)OC(C)=O |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
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n/an/a 1.00E+4n/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...

J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM50067697
PNG
(7-chloro-N-(3-(3-(7-chloroquinolin-4-ylamino)propy...)
Show SMILES Clc1ccc2c(NCCCNCCCNc3ccnc4cc(Cl)ccc34)ccnc2c1
Show InChI InChI=1S/C24H25Cl2N5/c25-17-3-5-19-21(7-13-30-23(19)15-17)28-11-1-9-27-10-2-12-29-22-8-14-31-24-16-18(26)4-6-20(22)24/h3-8,13-16,27H,1-2,9-12H2,(H,28,30)(H,29,31)
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n/an/a 1.13E+4n/an/an/an/an/an/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 A2 [1-425]


(Clostridium botulinum)		BDBM23297
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 2 ...)
Show SMILES [H][C@@]12C[C@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC)NCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C40H56ClN3O6/c1-23(7-12-37(47)48-6)30-10-11-31-38-32(22-36(40(30,31)5)50-25(3)46)39(4)15-13-28(19-26(39)20-35(38)49-24(2)45)42-17-18-44-33-14-16-43-34-21-27(41)8-9-29(33)34/h8-9,14,16,21,23,26,28,30-32,35-36,38,42H,7,10-13,15,17-20,22H2,1-6H3,(H,43,44)/t23-,26+,28+,30-,31?,32?,35-,36+,38?,39+,40-/m1/s1
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n/an/a 1.70E+4n/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...

J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)		BDBM23274
PNG
((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+
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n/an/a>2.90E+4n/an/an/an/an/an/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		3D
3D Structure (crystal)
Botulinum neurotoxin type A2 [1-425]


(Clostridium botulinum)		BDBM23300
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 5 ...)
Show SMILES Nc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C9H7ClN2/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5H,(H2,11,12)
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...

J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A2 [1-425]


(Clostridium botulinum)		BDBM23301
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 6 ...)
Show SMILES NCCNc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C11H12ClN3/c12-8-1-2-9-10(15-6-4-13)3-5-14-11(9)7-8/h1-3,5,7H,4,6,13H2,(H,14,15)
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...

J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A2 [1-425]


(Clostridium botulinum)		BDBM23302
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 7 ...)
Show SMILES NCCCNc1ccnc2cc(Cl)ccc12
Show InChI InChI=1S/C12H14ClN3/c13-9-2-3-10-11(15-6-1-5-14)4-7-16-12(10)8-9/h2-4,7-8H,1,5-6,14H2,(H,15,16)
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...

J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A2 [1-425]


(Clostridium botulinum)		BDBM23303
PNG
(methyl (4R)-4-[(2S,5R,7S,9R,14R,15R,16S)-5,9,16-tr...)
Show SMILES [H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC)OC(C)=O |r|
Show InChI InChI=1S/C31H48O8/c1-17(8-11-28(35)36-7)23-9-10-24-29-25(16-27(31(23,24)6)39-20(4)34)30(5)13-12-22(37-18(2)32)14-21(30)15-26(29)38-19(3)33/h17,21-27,29H,8-16H2,1-7H3/t17-,21+,22-,23-,24?,25?,26-,27+,29?,30+,31-/m1/s1
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...

J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A2 [1-425]


(Clostridium botulinum)		BDBM23304
PNG
(bis(acetyloxy)-3-aminocholan-24-oate | bis(acetylo...)
Show SMILES [H][C@@]12C[C@H](N)CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC |r|
Show InChI InChI=1S/C29H47NO6/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(29(21,22)5)36-18(3)32)28(4)12-11-20(30)13-19(28)14-24(27)35-17(2)31/h16,19-25,27H,7-15,30H2,1-6H3/t16-,19+,20-,21-,22?,23?,24-,25+,27?,28+,29-/m1/s1
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...

J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A2 [1-425]


(Clostridium botulinum)		BDBM23306
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 11...)
Show SMILES [H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)[C@H](C)CCC(=O)OC)OCCNCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C42H60ClN3O7/c1-25(7-12-39(49)50-6)32-10-11-33-40-34(24-38(42(32,33)5)53-27(3)48)41(4)15-13-30(21-28(41)22-37(40)52-26(2)47)51-20-19-44-17-18-46-35-14-16-45-36-23-29(43)8-9-31(35)36/h8-9,14,16,23,25,28,30,32-34,37-38,40,44H,7,10-13,15,17-22,24H2,1-6H3,(H,45,46)/t25-,28+,30-,32-,33?,34?,37-,38+,40?,41+,42-/m1/s1
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...

J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A2 [1-425]


(Clostridium botulinum)		BDBM23305
PNG
(4-amino-7-chloroquinoline (ACQ)-based compound, 10...)
Show SMILES [H][C@@]12C[C@@H](CC[C@]1(C)C1C[C@H](OC(C)=O)[C@]3(C)[C@H](CCC3C1[C@@H](C2)OC(C)=O)C(C)CCC(=O)OC)OCCNc1ccnc2cc(Cl)ccc12 |r|
Show InChI InChI=1S/C40H55ClN2O7/c1-23(7-12-37(46)47-6)30-10-11-31-38-32(22-36(40(30,31)5)50-25(3)45)39(4)15-13-28(19-26(39)20-35(38)49-24(2)44)48-18-17-43-33-14-16-42-34-21-27(41)8-9-29(33)34/h8-9,14,16,21,23,26,28,30-32,35-36,38H,7,10-13,15,17-20,22H2,1-6H3,(H,42,43)/t23?,26-,28+,30+,31?,32?,35+,36-,38?,39-,40+/m0/s1
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n/an/an/an/an/an/an/a7.322



National Cancer Institute at Frederick



Assay Description
Botox A catalyzed the hydrolysis of substrate peptide between residues 11 (glutamine) and 12 (arginine), corresponding to residues 197 and 198 of SNA...

J Med Chem 50: 2127-36 (2007)


Article DOI: 10.1021/jm061446e
BindingDB Entry DOI: 10.7270/Q2VQ3105
More data for this
Ligand-Target Pair