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Compile Data Set for Download or QSAR

Found 670 hits with Last Name = 'chaudhary' and Initial = 'd'   
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
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040805
PNG
(CHEMBL3361255)
Show SMILES NC(=O)[C@@H](O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@@H](CC4)N4CCOCC4)c3c12 |r,wU:20.23,wD:17.16,6.5,3.3,(47.71,-11.7,;46.68,-10.55,;45.18,-10.87,;47.17,-9.09,;48.67,-8.78,;46.14,-7.95,;46.62,-6.48,;48.09,-6.01,;48.1,-4.47,;46.63,-3.99,;45.72,-2.74,;44.25,-3.22,;42.92,-2.45,;41.59,-3.22,;41.59,-4.77,;42.92,-5.54,;42.92,-7.07,;41.59,-7.84,;40.25,-7.07,;38.92,-7.84,;38.92,-9.37,;40.25,-10.15,;41.59,-9.38,;37.58,-10.14,;36.25,-9.35,;34.92,-10.11,;34.91,-11.65,;36.23,-12.43,;37.58,-11.66,;44.25,-4.77,;45.72,-5.23,)|
Show InChI InChI=1/C22H30N4O4S/c23-20(28)16(27)11-13-1-6-17-18(13)19-21(24-12-25-22(19)31-17)30-15-4-2-14(3-5-15)26-7-9-29-10-8-26/h12-16,27H,1-11H2,(H2,23,28)/t13-,14-,15-,16+/s2
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1n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040726
PNG
(CHEMBL1236126)
Show SMILES CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3cccc(c3)[N+]([O-])=O)nc2c1
Show InChI InChI=1S/C22H24N4O6/c1-22(2,3)20(29)32-16-8-9-18-17(13-16)23-21(25(18)10-5-11-27)24-19(28)14-6-4-7-15(12-14)26(30)31/h4,6-9,12-13,27H,5,10-11H2,1-3H3,(H,23,24,28)
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1.20n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin)


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040806
PNG
(CHEMBL3361254)
Show SMILES NC(=O)C[C@H]1CCc2sc3ncnc(O[C@H]4CC[C@@H](CC4)N4CCOCC4)c3c12 |r,wU:18.21,wD:15.14,4.3,(33.74,-8.14,;32.23,-8.45,;31.75,-9.91,;31.21,-7.3,;31.69,-5.84,;33.16,-5.37,;33.17,-3.83,;31.7,-3.35,;30.79,-2.1,;29.32,-2.58,;27.99,-1.82,;26.66,-2.58,;26.66,-4.13,;27.99,-4.9,;27.99,-6.43,;26.66,-7.2,;25.33,-6.43,;24,-7.19,;23.99,-8.73,;25.32,-9.5,;26.66,-8.74,;22.66,-9.49,;21.33,-8.71,;20,-9.47,;19.98,-11,;21.31,-11.78,;22.65,-11.02,;29.32,-4.13,;30.79,-4.59,)|
Show InChI InChI=1/C21H28N4O3S/c22-17(26)11-13-1-6-16-18(13)19-20(23-12-24-21(19)29-16)28-15-4-2-14(3-5-15)25-7-9-27-10-8-25/h12-15H,1-11H2,(H2,22,26)/t13-,14-,15-/s2
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7.5n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040807
PNG
(CHEMBL3361252)
Show SMILES CN(C)[C@H]1CC[C@@H](CC1)Nc1ncnc2sc3CCCc3c12 |r,wU:3.2,wD:6.9,(1.33,-8.58,;2.65,-9.36,;2.65,-10.89,;3.99,-8.59,;3.99,-7.05,;5.32,-6.29,;6.66,-7.06,;6.66,-8.6,;5.32,-9.36,;7.99,-6.29,;7.99,-4.76,;6.66,-3.99,;6.66,-2.45,;7.98,-1.68,;9.32,-2.44,;10.79,-1.96,;11.7,-3.21,;13.16,-3.69,;13.15,-5.23,;11.69,-5.7,;10.79,-4.45,;9.32,-3.99,)|
Show InChI InChI=1/C17H24N4S/c1-21(2)12-8-6-11(7-9-12)20-16-15-13-4-3-5-14(13)22-17(15)19-10-18-16/h10-12H,3-9H2,1-2H3,(H,18,19,20)/t11-,12-
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50n/an/an/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused full-length human IRAK4 (1 to 460 amino acids) assessed as reduction in phosphorylated substrates by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein kinase C theta type


(Homo sapiens (Human))
BDBM25558
PNG
(4-arylamino-3-pyridinecarbonitrile, 4p | 5-(3,4-di...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1ccc2[nH]ccc2c1
Show InChI InChI=1S/C22H18N4O2/c1-27-20-6-3-14(10-21(20)28-2)18-13-24-12-16(11-23)22(18)26-17-4-5-19-15(9-17)7-8-25-19/h3-10,12-13,25H,1-2H3,(H,24,26)
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79 -40.1 70n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...


J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50239328
PNG
(2-(3-((dimethylamino)methyl)phenyl)-4-(4-methyl-1H...)
Show SMILES CN(C)Cc1cccc(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
Show InChI InChI=1S/C26H23N5S/c1-16-20-9-10-28-23(20)8-7-22(16)30-25-19(13-27)14-29-26-21(25)12-24(32-26)18-6-4-5-17(11-18)15-31(2)3/h4-12,14,28H,15H2,1-3H3,(H,29,30)
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96n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PKCdelta


Bioorg Med Chem Lett 18: 2850-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.077
BindingDB Entry DOI: 10.7270/Q251403C
More data for this
Ligand-Target Pair
Protein kinase C delta type


(Homo sapiens (Human))
BDBM50239328
PNG
(2-(3-((dimethylamino)methyl)phenyl)-4-(4-methyl-1H...)
Show SMILES CN(C)Cc1cccc(c1)-c1cc2c(Nc3ccc4[nH]ccc4c3C)c(cnc2s1)C#N
Show InChI InChI=1S/C26H23N5S/c1-16-20-9-10-28-23(20)8-7-22(16)30-25-19(13-27)14-29-26-21(25)12-24(32-26)18-6-4-5-17(11-18)15-31(2)3/h4-12,14,28H,15H2,1-3H3,(H,29,30)
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96n/an/an/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of PKCdelta


Bioorg Med Chem Lett 18: 2850-3 (2008)


Article DOI: 10.1016/j.bmcl.2008.03.077
BindingDB Entry DOI: 10.7270/Q251403C
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199616
PNG
(CHEMBL3933587)
Show SMILES Fc1ccccc1-c1cc(=O)c2ccccc2[nH]1
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3.21E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199616
PNG
(CHEMBL3933587)
Show SMILES Fc1ccccc1-c1cc(=O)c2ccccc2[nH]1
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3.21E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199475
PNG
(CHEMBL3939786)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(F)cc1
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3.36E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199475
PNG
(CHEMBL3939786)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(F)cc1
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3.36E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199485
PNG
(CHEMBL2375419)
Show SMILES Oc1ccccc1C(=O)\C=C\c1ccccc1F
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4.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199485
PNG
(CHEMBL2375419)
Show SMILES Oc1ccccc1C(=O)\C=C\c1ccccc1F
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4.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Protein kinase C theta type


(Homo sapiens (Human))
BDBM25543
PNG
(4-[(3-bromophenyl)amino]-5-(3,4-dimethoxyphenyl)py...)
Show SMILES COc1ccc(cc1OC)-c1cncc(C#N)c1Nc1cccc(Br)c1
Show InChI InChI=1S/C20H16BrN3O2/c1-25-18-7-6-13(8-19(18)26-2)17-12-23-11-14(10-22)20(17)24-16-5-3-4-15(21)9-16/h3-9,11-12H,1-2H3,(H,23,24)
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4.90E+3 -30.0 4.60E+3n/an/an/an/a7.222



Wyeth Research



Assay Description
All IC50s were measured by using a modified IMAP protocol from Molecular Devices. The kinase reaction was carried out in a Corning Costar 384 well pl...


J Med Chem 51: 5958-63 (2008)


Article DOI: 10.1021/jm800214a
BindingDB Entry DOI: 10.7270/Q21V5C8K
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199478
PNG
(CHEMBL3917910)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(cc1)[N+]([O-])=O
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5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199478
PNG
(CHEMBL3917910)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccc(cc1)[N+]([O-])=O
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5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199614
PNG
(CHEMBL1253710)
Show SMILES Oc1ccccc1C(=O)\C=C\c1cccs1
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5.96E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199614
PNG
(CHEMBL1253710)
Show SMILES Oc1ccccc1C(=O)\C=C\c1cccs1
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5.96E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199481
PNG
(CHEMBL3935227)
Show SMILES CC(=O)c1ccccc1NC(=O)\C=C/c1ccccc1
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6.69E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199481
PNG
(CHEMBL3935227)
Show SMILES CC(=O)c1ccccc1NC(=O)\C=C/c1ccccc1
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6.69E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199477
PNG
(CHEMBL3964948)
Show SMILES O=C(Oc1c(oc2ccccc2c1=O)-c1ccccc1)\C=C\c1ccccc1
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8.78E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199477
PNG
(CHEMBL3964948)
Show SMILES O=C(Oc1c(oc2ccccc2c1=O)-c1ccccc1)\C=C\c1ccccc1
PDB

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8.78E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM76395
PNG
((E)-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-prop...)
Show SMILES COc1ccc(\C=C\C(=O)c2ccccc2O)cc1
Show InChI InChI=1S/C16H14O3/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3/b11-8+
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9.93E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM76395
PNG
((E)-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-prop...)
Show SMILES COc1ccc(\C=C\C(=O)c2ccccc2O)cc1
Show InChI InChI=1S/C16H14O3/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3/b11-8+
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9.93E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199615
PNG
(CHEMBL227423)
Show SMILES Oc1ccccc1\C=C\C(=O)c1ccc(Cl)cc1
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1.09E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199615
PNG
(CHEMBL227423)
Show SMILES Oc1ccccc1\C=C\C(=O)c1ccc(Cl)cc1
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1.09E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199510
PNG
(CHEMBL3952356)
Show SMILES Cc1ccsc1-c1cc(=O)c2ccccc2[nH]1
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1.33E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199510
PNG
(CHEMBL3952356)
Show SMILES Cc1ccsc1-c1cc(=O)c2ccccc2[nH]1
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1.33E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50429775
PNG
(CHEMBL2336353 | N-(2-Hydroxyphenyl)Cinnamamide)
Show SMILES Oc1ccccc1NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C15H13NO2/c17-14-9-5-4-8-13(14)16-15(18)11-10-12-6-2-1-3-7-12/h1-11,17H,(H,16,18)/b11-10+
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1.87E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50429775
PNG
(CHEMBL2336353 | N-(2-Hydroxyphenyl)Cinnamamide)
Show SMILES Oc1ccccc1NC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C15H13NO2/c17-14-9-5-4-8-13(14)16-15(18)11-10-12-6-2-1-3-7-12/h1-11,17H,(H,16,18)/b11-10+
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1.87E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199479
PNG
(CHEMBL3889898)
Show SMILES O=C(NCCNCCSc1ccccc1)C1CCCCC1
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3.45E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199479
PNG
(CHEMBL3889898)
Show SMILES O=C(NCCNCCSc1ccccc1)C1CCCCC1
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3.45E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199612
PNG
(CHEMBL3934770)
Show SMILES OCCNC(=O)\C=C/c1ccccc1
PDB

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3.71E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199612
PNG
(CHEMBL3934770)
Show SMILES OCCNC(=O)\C=C/c1ccccc1
PDB

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3.71E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199476
PNG
(CHEMBL590801)
Show SMILES Oc1cc(\C=C\c2ccccc2)nc2ccccc12
PDB

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4.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199476
PNG
(CHEMBL590801)
Show SMILES Oc1cc(\C=C\c2ccccc2)nc2ccccc12
PDB

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4.20E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199482
PNG
(CHEMBL3963596)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NCCNCCSc1ccccc1
PDB

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4.25E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199482
PNG
(CHEMBL3963596)
Show SMILES [O-][N+](=O)c1ccc(cc1)C(=O)NCCNCCSc1ccccc1
PDB

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4.25E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199613
PNG
(CHEMBL3955063)
Show SMILES CCCCSCCNCCNP(=S)(OCC)OCC
PDB

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5.38E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199613
PNG
(CHEMBL3955063)
Show SMILES CCCCSCCNCCNP(=S)(OCC)OCC
PDB

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5.38E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199483
PNG
(CHEMBL3895016)
Show SMILES C(CSc1ccccc1)NCCN1CCCC1
PDB

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7.38E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199483
PNG
(CHEMBL3895016)
Show SMILES C(CSc1ccccc1)NCCN1CCCC1
PDB

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7.38E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199513
PNG
(CHEMBL3942549)
Show SMILES CCCSCCNCCNC(=O)c1ccc(Cl)cc1
PDB

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9.39E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199513
PNG
(CHEMBL3942549)
Show SMILES CCCSCCNCCNC(=O)c1ccc(Cl)cc1
PDB

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9.39E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199484
PNG
(CHEMBL3924676)
Show SMILES CCCSCCNCCNC(=O)\C=C\c1ccccc1
PDB

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1.89E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199484
PNG
(CHEMBL3924676)
Show SMILES CCCSCCNCCNC(=O)\C=C\c1ccccc1
PDB

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1.89E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199480
PNG
(CHEMBL250859)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccccc1F
PDB

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4.40E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Shiga toxin subunit A


(Shigella dysenteriae)
BDBM50199480
PNG
(CHEMBL250859)
Show SMILES CC(=O)c1ccccc1NC(=O)c1ccccc1F
PDB

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4.40E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Shigella dysenteriae type 1 Shiga toxin A subunit assessed as change in transition temperature by SYPRO orange dye based fluorescence-b...


J Med Chem 59: 10763-10773 (2016)


Article DOI: 10.1021/acs.jmedchem.6b01517
BindingDB Entry DOI: 10.7270/Q2571DZG
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040792
PNG
(CHEMBL3353195 | US9546153, ex. 510)
Show SMILES CNC(=O)[C@H]1CC[C@@H](CC1)NC(=O)c1cnc(Nc2ccc3ncsc3n2)cc1NC1CCOCC1 |r,wU:4.3,wD:7.10,(22.85,-1.69,;24.18,-2.47,;25.52,-1.7,;25.52,-.16,;26.85,-2.47,;28.19,-1.71,;29.51,-2.48,;29.51,-4.03,;28.18,-4.79,;26.85,-4.02,;30.84,-4.8,;32.18,-4.03,;32.18,-2.49,;33.51,-4.8,;33.51,-6.34,;34.84,-7.11,;36.18,-6.34,;37.51,-7.11,;38.85,-6.34,;38.84,-4.8,;40.16,-4.03,;41.5,-4.79,;42.97,-4.31,;43.88,-5.56,;42.98,-6.81,;41.5,-6.34,;40.18,-7.11,;36.17,-4.79,;34.84,-4.03,;34.83,-2.49,;36.17,-1.71,;37.51,-2.49,;38.83,-1.72,;38.84,-.18,;37.5,.59,;36.16,-.18,)|
Show InChI InChI=1/C25H31N7O3S/c1-26-23(33)15-2-4-16(5-3-15)30-24(34)18-13-27-22(12-20(18)29-17-8-10-35-11-9-17)31-21-7-6-19-25(32-21)36-14-28-19/h6-7,12-17H,2-5,8-11H2,1H3,(H,26,33)(H,30,34)(H2,27,29,31,32)/t15-,16-
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n/an/a 0.00150n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
Interleukin-1 receptor-associated kinase 4


(Homo sapiens (Human))
BDBM50040790
PNG
(CHEMBL3353197 | US9242975, 27)
Show SMILES CNC(=O)c1nc(sc1C)-c1cnc(Nc2ccc3ncsc3c2)cc1NC(C)C
Show InChI InChI=1S/C21H22N6OS2/c1-11(2)25-16-8-18(26-13-5-6-15-17(7-13)29-10-24-15)23-9-14(16)21-27-19(12(3)30-21)20(28)22-4/h5-11H,1-4H3,(H,22,28)(H2,23,25,26)
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PC cid
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UniChem
Article
PubMed
n/an/a 0.00180n/an/an/an/an/an/a



Nimbus Discovery

Curated by ChEMBL


Assay Description
Inhibition of IRAK4 (unknown origin) using fluoresceinated peptide and ATP after 60 mins by by Caliper assay


J Med Chem 58: 96-110 (2015)


Article DOI: 10.1021/jm5016044
BindingDB Entry DOI: 10.7270/Q2P84DHS
More data for this
Ligand-Target Pair
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