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Compile Data Set for Download or QSAR

Found 6 hits of ec50 for UniProtKB: P0DPI0   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM43865
PNG
(6-formyl-4,7-dihydroxy-9-keto-5H-phenazine-1-carbo...)
Show SMILES COC(=O)c1ccc(O)c2nc3c(C=O)c(O)cc(O)c3nc12
Show InChI InChI=1S/C15H10N2O6/c1-23-15(22)6-2-3-8(19)13-11(6)16-14-10(21)4-9(20)7(5-18)12(14)17-13/h2-5,19-21H,1H3
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n/an/an/an/a 1.31E+5n/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum neurotoxin serotype A light chain in Sprague-Dawley rat cerebellar granule cells assessed as protection against S...


ACS Med Chem Lett 1: 268-272 (2010)


Article DOI: 10.1021/ml100074s
BindingDB Entry DOI: 10.7270/Q24X58XG
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50445592
PNG
(CHEMBL3103461)
Show SMILES Clc1ccc(C(CC(=O)NOC(=O)NCc2ccccc2)CC(=O)Nc2ccc(Br)cc2)c(Cl)c1
Show InChI InChI=1S/C25H22BrCl2N3O4/c26-18-6-9-20(10-7-18)30-23(32)12-17(21-11-8-19(27)14-22(21)28)13-24(33)31-35-25(34)29-15-16-4-2-1-3-5-16/h1-11,14,17H,12-13,15H2,(H,29,34)(H,30,32)(H,31,33)
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n/an/an/an/a 1.98E+5n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...


Bioorg Med Chem 22: 1208-17 (2014)


Article DOI: 10.1016/j.bmc.2013.11.053
BindingDB Entry DOI: 10.7270/Q2W66N71
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50445593
PNG
(CHEMBL3103460)
Show SMILES Cc1ccccc1NC(=O)CC(CC(=O)NOC(=O)NCc1ccccc1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H25Cl2N3O4/c1-17-7-5-6-10-23(17)30-24(32)13-19(21-12-11-20(27)15-22(21)28)14-25(33)31-35-26(34)29-16-18-8-3-2-4-9-18/h2-12,15,19H,13-14,16H2,1H3,(H,29,34)(H,30,32)(H,31,33)
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n/an/an/an/a 2.09E+5n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...


Bioorg Med Chem 22: 1208-17 (2014)


Article DOI: 10.1016/j.bmc.2013.11.053
BindingDB Entry DOI: 10.7270/Q2W66N71
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50445594
PNG
(CHEMBL3103459)
Show SMILES COc1cc(F)ccc1NC(=O)CC(CC(=O)NOC(=O)NCc1ccccc1)c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C26H24Cl2FN3O5/c1-36-23-14-19(29)8-10-22(23)31-24(33)11-17(20-9-7-18(27)13-21(20)28)12-25(34)32-37-26(35)30-15-16-5-3-2-4-6-16/h2-10,13-14,17H,11-12,15H2,1H3,(H,30,35)(H,31,33)(H,32,34)
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n/an/an/an/a>3.00E+5n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...


Bioorg Med Chem 22: 1208-17 (2014)


Article DOI: 10.1016/j.bmc.2013.11.053
BindingDB Entry DOI: 10.7270/Q2W66N71
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50445591
PNG
(CHEMBL3103462)
Show SMILES Fc1ccc(CCNC(=O)CC(CC(=O)NOC(=O)NCc2ccccc2)c2ccc(Cl)cc2Cl)cc1
Show InChI InChI=1S/C27H26Cl2FN3O4/c28-21-8-11-23(24(29)16-21)20(14-25(34)31-13-12-18-6-9-22(30)10-7-18)15-26(35)33-37-27(36)32-17-19-4-2-1-3-5-19/h1-11,16,20H,12-15,17H2,(H,31,34)(H,32,36)(H,33,35)
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n/an/an/an/a>3.00E+5n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...


Bioorg Med Chem 22: 1208-17 (2014)


Article DOI: 10.1016/j.bmc.2013.11.053
BindingDB Entry DOI: 10.7270/Q2W66N71
More data for this
Ligand-Target Pair
Botulinum neurotoxin type A


(Clostridium botulinum)
BDBM50445590
PNG
(CHEMBL3103445)
Show SMILES Clc1ccc(C(CCOCC23CC4CC(CC(Br)(C4)C2)C3)CC(=O)NOC(=O)NCc2ccccc2)c(Cl)c1 |TLB:9:10:13.12.18:15,THB:11:12:15:20.10.19,11:10:13.12.18:15,19:10:13:18.16.15,19:16:13:20.11.10,17:16:13:20.11.10,9:10:13:18.16.15|
Show InChI InChI=1S/C30H35BrCl2N2O4/c31-30-15-21-10-22(16-30)14-29(13-21,18-30)19-38-9-8-23(25-7-6-24(32)12-26(25)33)11-27(36)35-39-28(37)34-17-20-4-2-1-3-5-20/h1-7,12,21-23H,8-11,13-19H2,(H,34,37)(H,35,36)
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n/an/an/an/a>1.00E+6n/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Clostridium botulinum Hall A hyper BoNT/A light chain expressed in human induced pluripotent stem cell-derived neurons after 8 hrs by W...


Bioorg Med Chem 22: 1208-17 (2014)


Article DOI: 10.1016/j.bmc.2013.11.053
BindingDB Entry DOI: 10.7270/Q2W66N71
More data for this
Ligand-Target Pair