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Compile Data Set for Download or QSAR

Found 6 hits with Last Name = 'alakurtti' and Initial = 's'   
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)
BDBM50340404
PNG
(28-Hemisuccinylbetulin | CHEMBL1761333)
Show SMILES CC(=C)[C@@H]1CC[C@]2(COC(=O)CCC(O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
Show InChI InChI=1S/C34H54O5/c1-21(2)22-12-17-34(20-39-28(38)11-10-27(36)37)19-18-32(6)23(29(22)34)8-9-25-31(5)15-14-26(35)30(3,4)24(31)13-16-33(25,32)7/h22-26,29,35H,1,8-20H2,2-7H3,(H,36,37)/t22-,23+,24-,25+,26-,29+,31-,32+,33+,34+/m0/s1
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800n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium BoNT/A protease light chain


Bioorg Med Chem Lett 21: 2229-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.115
BindingDB Entry DOI: 10.7270/Q2KS6RWV
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50340405
PNG
(Betulinyl 28-carboxymethoxycarvacrolate | CHEMBL10...)
Show SMILES CC(C)c1ccc(C)c(OCC(=O)OC[C@]23CC[C@H]([C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)=C)c1
Show InChI InChI=1S/C42H64O4/c1-26(2)29-12-11-28(5)32(23-29)45-24-36(44)46-25-42-20-15-30(27(3)4)37(42)31-13-14-34-39(8)18-17-35(43)38(6,7)33(39)16-19-41(34,10)40(31,9)21-22-42/h11-12,23,26,30-31,33-35,37,43H,3,13-22,24-25H2,1-2,4-10H3/t30-,31+,33-,34+,35-,37+,39-,40+,41+,42+/m0/s1
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1.33E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium BoNT/A protease light chain


Bioorg Med Chem Lett 21: 2229-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.115
BindingDB Entry DOI: 10.7270/Q2KS6RWV
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM23208
PNG
((1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-1,...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
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1.43E+4n/an/an/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium BoNT/A protease light chain


Bioorg Med Chem Lett 21: 2229-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.115
BindingDB Entry DOI: 10.7270/Q2KS6RWV
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50340404
PNG
(28-Hemisuccinylbetulin | CHEMBL1761333)
Show SMILES CC(=C)[C@@H]1CC[C@]2(COC(=O)CCC(O)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
Show InChI InChI=1S/C34H54O5/c1-21(2)22-12-17-34(20-39-28(38)11-10-27(36)37)19-18-32(6)23(29(22)34)8-9-25-31(5)15-14-26(35)30(3,4)24(31)13-16-33(25,32)7/h22-26,29,35H,1,8-20H2,2-7H3,(H,36,37)/t22-,23+,24-,25+,26-,29+,31-,32+,33+,34+/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium BoNT/A protease light chain


Bioorg Med Chem Lett 21: 2229-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.115
BindingDB Entry DOI: 10.7270/Q2KS6RWV
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50340405
PNG
(Betulinyl 28-carboxymethoxycarvacrolate | CHEMBL10...)
Show SMILES CC(C)c1ccc(C)c(OCC(=O)OC[C@]23CC[C@H]([C@@H]2[C@H]2CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)C(C)=C)c1
Show InChI InChI=1S/C42H64O4/c1-26(2)29-12-11-28(5)32(23-29)45-24-36(44)46-25-42-20-15-30(27(3)4)37(42)31-13-14-34-39(8)18-17-35(43)38(6,7)33(39)16-19-41(34,10)40(31,9)21-22-42/h11-12,23,26,30-31,33-35,37,43H,3,13-22,24-25H2,1-2,4-10H3/t30-,31+,33-,34+,35-,37+,39-,40+,41+,42+/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium BoNT/A protease light chain


Bioorg Med Chem Lett 21: 2229-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.115
BindingDB Entry DOI: 10.7270/Q2KS6RWV
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM23208
PNG
((1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-1,...)
Show SMILES CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
Show InChI InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
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CHEMBL
KEGG
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Article
PubMed
n/an/a 2.00E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium BoNT/A protease light chain


Bioorg Med Chem Lett 21: 2229-31 (2011)


Article DOI: 10.1016/j.bmcl.2011.02.115
BindingDB Entry DOI: 10.7270/Q2KS6RWV
More data for this
Ligand-Target Pair