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PubMed code 21080629

Compile data set for download or QSAR
Found 153 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
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50332490
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 2n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332493
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 2.20n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332483
PNG
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)
Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 2.5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332485
PNG
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 2.80n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 2.90n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332484
PNG
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 2.90n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50332493
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50332491
PNG
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 3.5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332490
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 3.90n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50332483
PNG
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)
Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 4.10n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 4.5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50332489
PNG
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)
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n/an/a 4.70n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332491
PNG
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 4.80n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50332485
PNG
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 4.90n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50332484
PNG
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 5.70n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50332486
PNG
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+
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n/an/a 8.70n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50332494
PNG
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+
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n/an/a 11n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50332492
PNG
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+
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n/an/a 12n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50332487
PNG
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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n/an/a 14n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2


(Homo sapiens (Human))
BDBM50332488
PNG
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+
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n/an/a 15n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of HER2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332489
PNG
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)
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n/an/a 15n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332492
PNG
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+
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n/an/a 18n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332494
PNG
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+
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n/an/a 18n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 21n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 25n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332486
PNG
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+
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n/an/a 26n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332488
PNG
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+
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n/an/a 29n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332483
PNG
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)
Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a<32n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a<32n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGF-induced EGFR phopshorylation in human CAL27 cells overexpressing EGFR after 16 hrs by Western blot


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50332494
PNG
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+
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n/an/a 35n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 37n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332487
PNG
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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n/an/a 49n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50332493
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 50n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50332494
PNG
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+
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n/an/a 66n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50256975
PNG
((4-(2-aminophenylcarbamoyl)benzylamino)methyl nico...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNCOC(=O)c2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)16-9-7-15(8-10-16)12-24-14-28-21(27)17-4-3-11-23-13-17/h1-11,13,24H,12,14,22H2,(H,25,26)
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n/an/a 82n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50332494
PNG
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+
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n/an/a 86n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50332493
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 200n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50332492
PNG
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+
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n/an/a 230n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50332483
PNG
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)
Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 230n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50332491
PNG
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 440n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50332483
PNG
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)
Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 440n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50332490
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 460n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50332494
PNG
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+
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n/an/a 500n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of EGFR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50332493
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 560n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50332483
PNG
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)
Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 610n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50256975
PNG
((4-(2-aminophenylcarbamoyl)benzylamino)methyl nico...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNCOC(=O)c2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)16-9-7-15(8-10-16)12-24-14-28-21(27)17-4-3-11-23-13-17/h1-11,13,24H,12,14,22H2,(H,25,26)
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n/an/a 620n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50332494
PNG
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+
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n/an/a 630n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50332492
PNG
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+
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n/an/a 650n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50332492
PNG
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+
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n/an/a 850n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50332487
PNG
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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n/an/a 850n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50332494
PNG
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+
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n/an/a 920n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50332493
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 940n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50332493
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 980n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50332490
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50332491
PNG
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 1.10E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50332491
PNG
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50332488
PNG
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 1.20E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Insulin receptor


(Homo sapiens (Human))
BDBM50332484
PNG
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50332489
PNG
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50332490
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50332493
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50332493
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50332490
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50332493
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50332491
PNG
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50332486
PNG
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+
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n/an/a 1.90E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50332490
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50332485
PNG
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50332485
PNG
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50332492
PNG
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+
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n/an/a 2.30E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50332485
PNG
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50332487
PNG
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50332494
PNG
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50332491
PNG
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50332491
PNG
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50332488
PNG
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+
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n/an/a 2.70E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50332487
PNG
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50332493
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O3S/c27-20-12-18(5-7-22(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)23-8-9-24(36-23)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50332487
PNG
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50332488
PNG
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50332483
PNG
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)
Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50332494
PNG
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+
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n/an/a 3.60E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50332492
PNG
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50332484
PNG
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50332486
PNG
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50332484
PNG
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50332484
PNG
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 4.50E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM50332489
PNG
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)
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n/an/a 4.70E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50332492
PNG
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50332486
PNG
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50332488
PNG
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50332494
PNG
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+
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n/an/a 5.30E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50332487
PNG
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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n/an/a 5.50E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50332486
PNG
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+
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n/an/a 5.50E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50332485
PNG
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 5.60E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50332485
PNG
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 6.00E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50332488
PNG
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+
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n/an/a 6.20E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50332483
PNG
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)
Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 6.30E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50332494
PNG
((E)-3-{3-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(9-11-28(26)39-17-20-4-2-6-23(32)14-20)35-30-25-15-22(8-10-27(25)33-18-34-30)21-5-1-3-19(13-21)7-12-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b12-7+
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n/an/a 6.80E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50332489
PNG
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)
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n/an/a 6.90E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50332489
PNG
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)
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n/an/a 7.10E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM50332483
PNG
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)
Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 7.34E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50332490
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 7.70E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50332483
PNG
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)
Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 7.70E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50332486
PNG
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+
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n/an/a 8.50E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Platelet-derived growth factor receptor beta


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 8.50E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PDGFRbeta by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50332492
PNG
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+
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n/an/a 9.10E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50332490
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a 9.80E+3n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50332484
PNG
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50332485
PNG
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50332483
PNG
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)
Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50332483
PNG
(3-{5-[4-(3-Chloro-4-(3-fluorobenzyloxy)phenylamino...)
Show SMILES ONC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O4/c29-23-14-20(5-9-26(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)25-10-6-21(38-25)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 1.20E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50332484
PNG
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a 1.50E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Insulin receptor


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 1.70E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of INSR by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50332491
PNG
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 1.90E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a 2.30E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of ABL1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50332491
PNG
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a 2.40E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM50332489
PNG
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)
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n/an/a 2.70E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50256975
PNG
((4-(2-aminophenylcarbamoyl)benzylamino)methyl nico...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(CNCOC(=O)c2cccnc2)cc1
Show InChI InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)16-9-7-15(8-10-16)12-24-14-28-21(27)17-4-3-11-23-13-17/h1-11,13,24H,12,14,22H2,(H,25,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50332492
PNG
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+
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n/an/a 3.10E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50332486
PNG
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+
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n/an/a>3.20E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50332492
PNG
((E)-3-(4-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C30H22ClFN4O3/c31-26-16-24(10-12-28(26)39-17-20-2-1-3-23(32)14-20)35-30-25-15-22(9-11-27(25)33-18-34-30)21-7-4-19(5-8-21)6-13-29(37)36-38/h1-16,18,38H,17H2,(H,36,37)(H,33,34,35)/b13-6+
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50332485
PNG
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50332488
PNG
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50332487
PNG
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50332486
PNG
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50332487
PNG
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50332485
PNG
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50332487
PNG
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50332489
PNG
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50332484
PNG
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50332486
PNG
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50332489
PNG
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50332484
PNG
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50332488
PNG
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 8


(Homo sapiens (Human))
BDBM50332489
PNG
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC8 expressed in Sf21 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50332490
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 3


(Homo sapiens (Human))
BDBM50332491
PNG
((E)-3-(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenyla...)
Show SMILES ONC(=O)\C=C\c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C28H20ClFN4O3S/c29-23-14-20(5-9-25(23)37-15-17-2-1-3-19(30)12-17)33-28-22-13-18(4-8-24(22)31-16-32-28)26-10-6-21(38-26)7-11-27(35)34-36/h1-14,16,36H,15H2,(H,34,35)(H,31,32,33)/b11-7+
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n/an/a>3.20E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of Flag tagged human recombinant HDAC3 expressed in Sf21 cells coexpressing SMRT DAD domain


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))
BDBM50332488
PNG
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+
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n/an/a>3.20E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50332489
PNG
(CHEMBL1630116 | N-(2-aminophenyl)-3-(4-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)CCc1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H29ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-9,11-16,18-20,22H,10,17,21,39H2,(H,43,44)(H,40,41,42)
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n/an/a>3.20E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50332490
PNG
(5-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)qu...)
Show SMILES ONC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C26H18ClFN4O4/c27-20-12-18(5-7-23(20)35-13-15-2-1-3-17(28)10-15)31-25-19-11-16(4-6-21(19)29-14-30-25)22-8-9-24(36-22)26(33)32-34/h1-12,14,34H,13H2,(H,32,33)(H,29,30,31)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50332484
PNG
(CHEMBL1630111 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O3/c33-24-16-22(9-11-29(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)28-12-13-30(42-28)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50332485
PNG
(CHEMBL1630112 | N-(2-aminophenyl)-5-(4-(3-chloro-4...)
Show SMILES Nc1ccccc1NC(=O)c1ccc(s1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C32H23ClFN5O2S/c33-24-16-22(9-11-28(24)41-17-19-4-3-5-21(34)14-19)38-31-23-15-20(8-10-26(23)36-18-37-31)29-12-13-30(42-29)32(40)39-27-7-2-1-6-25(27)35/h1-16,18H,17,35H2,(H,39,40)(H,36,37,38)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50332488
PNG
((E)-N-(2-aminophenyl)-3-(4-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(cc1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(14-16-34(30)45-21-24-4-3-5-27(38)18-24)42-36-29-19-26(13-15-32(29)40-22-41-36)25-11-8-23(9-12-25)10-17-35(44)43-33-7-2-1-6-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b17-10+
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (Human))
BDBM5445
PNG
(CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...)
Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of PLK1 by flash plate based radioactive enzyme assay


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50332487
PNG
((E)-N-(2-aminophenyl)-3-(3-(4-(3-chloro-4-(3-fluor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1cccc(c1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C36H27ClFN5O2/c37-30-20-28(13-15-34(30)45-21-24-6-4-8-27(38)18-24)42-36-29-19-26(12-14-32(29)40-22-41-36)25-7-3-5-23(17-25)11-16-35(44)43-33-10-2-1-9-31(33)39/h1-20,22H,21,39H2,(H,43,44)(H,40,41,42)/b16-11+
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50332486
PNG
(CHEMBL1630113 | N-(2-aminophenyl)-3-(5-(4-(3-chlor...)
Show SMILES Nc1ccccc1NC(=O)\C=C\c1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
Show InChI InChI=1S/C34H25ClFN5O3/c35-27-18-24(9-13-32(27)43-19-21-4-3-5-23(36)16-21)40-34-26-17-22(8-12-29(26)38-20-39-34)31-14-10-25(44-31)11-15-33(42)41-30-7-2-1-6-28(30)37/h1-18,20H,19,37H2,(H,41,42)(H,38,39,40)/b15-11+
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n/an/a>1.00E+5n/an/an/an/an/an/a



University of Regensburg

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 expressed in HEK293 cells


J Med Chem 53: 8546-55 (2010)


Article DOI: 10.1021/jm100665z
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%