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11 molecules are shown

Compile data set for download or QSAR
Wt: 347.3
BDBM50309197
Wt: 296.3
BDBM50309199
Wt: 335.3
BDBM50309206
Wt: 296.3
BDBM50309207
Wt: 347.3
BDBM50309208
Wt: 319.3
BDBM50309210
Wt: 295.3
BDBM50309184
Wt: 345.4
BDBM50309219
Wt: 363.4
BDBM50309186
Wt: 348.4
BDBM50309190
Wt: 490.5
BDBM50385915

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 31 hits for monomerid = 50309197,50309199,50309206,50309207,50309208,50309210,50309184,50309219,50309186,50309190,50385915   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50309206
PNG
(4-(2-Amino-5-(4-hydroxy-3-methoxyphenyl)pyridin-3-...)
Show SMILES COc1cc(ccc1O)-c1cnc(N)c(c1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C19H17N3O3/c1-25-17-9-13(6-7-16(17)23)14-8-15(18(20)22-10-14)11-2-4-12(5-3-11)19(21)24/h2-10,23H,1H3,(H2,20,22)(H2,21,24)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by DELFIA assay


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 4.57E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CDK2 by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50309186
PNG
(4-(2-Amino-5-(3-(2-methoxyethoxy)phenyl)pyridin-3-...)
Show SMILES COCCOc1cccc(c1)-c1cnc(N)c(c1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C21H21N3O3/c1-26-9-10-27-18-4-2-3-16(11-18)17-12-19(20(22)24-13-17)14-5-7-15(8-6-14)21(23)25/h2-8,11-13H,9-10H2,1H3,(H2,22,24)(H2,23,25)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by DELFIA assay


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50309184
PNG
(4-(2-Amino-5-(thiophen-2-yl)pyridin-3-yl)benzamide...)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cnc1N)-c1cccs1
Show InChI InChI=1S/C16H13N3OS/c17-15-13(10-3-5-11(6-4-10)16(18)20)8-12(9-19-15)14-2-1-7-21-14/h1-9H,(H2,17,19)(H2,18,20)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by DELFIA assay


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50309190
PNG
(2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-Y...)
Show SMILES CN(C)CCNC(=O)c1cc(cnc1N)-c1scc2OCCOc12
Show InChI InChI=1S/C16H20N4O3S/c1-20(2)4-3-18-16(21)11-7-10(8-19-15(11)17)14-13-12(9-24-14)22-5-6-23-13/h7-9H,3-6H2,1-2H3,(H2,17,19)(H,18,21)
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n/an/a 2.50E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by DELFIA assay


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50309199
PNG
(4-(2-Amino-5-(thiazol-5-yl)pyridin-3-yl)benzamide ...)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cnc1N)-c1cncs1
Show InChI InChI=1S/C15H12N4OS/c16-14-12(9-1-3-10(4-2-9)15(17)20)5-11(6-19-14)13-7-18-8-21-13/h1-8H,(H2,16,19)(H2,17,20)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by DELFIA assay


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 22n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2 using 5-FAM-KKLNRTLSVA-COOH as substrate after 1 hr by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase D2 (PKD2)


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 330n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of PKD2 incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50309197
PNG
(4-(2-Amino-5-(2,3-dihydrobenzo[b][1,4]dioxin-5-yl)...)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cnc1N)-c1cccc2OCCOc12
Show InChI InChI=1S/C20H17N3O3/c21-19-16(12-4-6-13(7-5-12)20(22)24)10-14(11-23-19)15-2-1-3-17-18(15)26-9-8-25-17/h1-7,10-11H,8-9H2,(H2,21,23)(H2,22,24)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 in human HT29 cells


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50309207
PNG
(4-(2-Amino-5-(thiazol-2-yl)pyridin-3-yl)benzamide ...)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cnc1N)-c1nccs1
Show InChI InChI=1S/C15H12N4OS/c16-13-12(9-1-3-10(4-2-9)14(17)20)7-11(8-19-13)15-18-5-6-21-15/h1-8H,(H2,16,19)(H2,17,20)
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n/an/a 990n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 in human HT29 cells


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50309208
PNG
(4-(2-Amino-5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)...)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cnc1N)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C20H17N3O3/c21-19-16(12-1-3-13(4-2-12)20(22)24)9-15(11-23-19)14-5-6-17-18(10-14)26-8-7-25-17/h1-6,9-11H,7-8H2,(H2,21,23)(H2,22,24)
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n/an/a 830n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 in human HT29 cells


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50309190
PNG
(2-AMINO-5-(2,3-DIHYDROTHIENO[3,4-B][1,4]DIOXIN-5-Y...)
Show SMILES CN(C)CCNC(=O)c1cc(cnc1N)-c1scc2OCCOc12
Show InChI InChI=1S/C16H20N4O3S/c1-20(2)4-3-18-16(21)11-7-10(8-19-15(11)17)14-13-12(9-24-14)22-5-6-23-13/h7-9H,3-6H2,1-2H3,(H2,17,19)(H,18,21)
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n/an/a 700n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 in human HT29 cells


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50309199
PNG
(4-(2-Amino-5-(thiazol-5-yl)pyridin-3-yl)benzamide ...)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cnc1N)-c1cncs1
Show InChI InChI=1S/C15H12N4OS/c16-14-12(9-1-3-10(4-2-9)15(17)20)5-11(6-19-14)13-7-18-8-21-13/h1-8H,(H2,16,19)(H2,17,20)
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n/an/a 680n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 in human HT29 cells


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50309210
PNG
(4-(2-Amino-5-(3-methoxyphenyl)pyridin-3-yl)benzami...)
Show SMILES COc1cccc(c1)-c1cnc(N)c(c1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C19H17N3O2/c1-24-16-4-2-3-14(9-16)15-10-17(18(20)22-11-15)12-5-7-13(8-6-12)19(21)23/h2-11H,1H3,(H2,20,22)(H2,21,23)
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n/an/a 600n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 in human HT29 cells


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50309186
PNG
(4-(2-Amino-5-(3-(2-methoxyethoxy)phenyl)pyridin-3-...)
Show SMILES COCCOc1cccc(c1)-c1cnc(N)c(c1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C21H21N3O3/c1-26-9-10-27-18-4-2-3-16(11-18)17-12-19(20(22)24-13-17)14-5-7-15(8-6-14)21(23)25/h2-8,11-13H,9-10H2,1H3,(H2,22,24)(H2,23,25)
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n/an/a 420n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 in human HT29 cells


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50309184
PNG
(4-(2-Amino-5-(thiophen-2-yl)pyridin-3-yl)benzamide...)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cnc1N)-c1cccs1
Show InChI InChI=1S/C16H13N3OS/c17-15-13(10-3-5-11(6-4-10)16(18)20)8-12(9-19-15)14-2-1-7-21-14/h1-9H,(H2,17,19)(H2,18,20)
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n/an/a 350n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 in human HT29 cells


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50309206
PNG
(4-(2-Amino-5-(4-hydroxy-3-methoxyphenyl)pyridin-3-...)
Show SMILES COc1cc(ccc1O)-c1cnc(N)c(c1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C19H17N3O3/c1-25-17-9-13(6-7-16(17)23)14-8-15(18(20)22-10-14)11-2-4-12(5-3-11)19(21)24/h2-10,23H,1H3,(H2,20,22)(H2,21,24)
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n/an/a 310n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 in human HT29 cells


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50309219
PNG
(4-(2-Amino-5-(benzo[b]thiophen-2-yl)pyridin-3-yl) ...)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cnc1N)-c1cc2ccccc2s1
Show InChI InChI=1S/C20H15N3OS/c21-19-16(12-5-7-13(8-6-12)20(22)24)9-15(11-23-19)18-10-14-3-1-2-4-17(14)25-18/h1-11H,(H2,21,23)(H2,22,24)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 in human HT29 cells


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 1.11E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of ABL at 1 uM


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 750n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of FYN incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 1.36E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of LYN incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Hepatocyte growth factor receptor


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 1.17E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of MET incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of LCK incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 840n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of SRC incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 70n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of GSK3beta incubated for 30 mins prior to substrate addition study done at apparent ATP Km for enzyme


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Nek2


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Nek2-mediated C-Nap1 phosphorylation in human U2OS cells after 3 hrs by immunofluorescence micrscopy


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase PLK1


(Homo sapiens (human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 5.82E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Plk1 using 5-FAMRRRAGALMDASFEEQ- CONH2 as substrate after 75 mins by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 8.47E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of MPS1 by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50385915
PNG
(CHEMBL2042135)
Show SMILES C[C@@H](Oc1cc(ccc1C(N)=O)-c1cc(cnc1N)-c1cc(CN(C)C)cs1)\C=C/C(F)(F)F
Show InChI InChI=1S/C24H25F3N4O2S/c1-14(6-7-24(25,26)27)33-20-10-16(4-5-18(20)23(29)32)19-9-17(11-30-22(19)28)21-8-15(13-34-21)12-31(2)3/h4-11,13-14H,12H2,1-3H3,(H2,28,30)(H2,29,32)/b7-6-/t14-/m1/s1
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n/an/a 4.94E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Aurora A kinase by caliper method


J Med Chem 55: 3228-41 (2012)


Article DOI: 10.1021/jm201683b
BindingDB Entry DOI: 10.7270/Q2Q81F4F
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50309208
PNG
(4-(2-Amino-5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)...)
Show SMILES NC(=O)c1ccc(cc1)-c1cc(cnc1N)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C20H17N3O3/c21-19-16(12-1-3-13(4-2-12)20(22)24)9-15(11-23-19)14-5-6-17-18(10-14)26-8-7-25-17/h1-6,9-11H,7-8H2,(H2,21,23)(H2,22,24)
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n/an/a 8.90E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 by DELFIA assay


Bioorg Med Chem 18: 707-18 (2010)


Article DOI: 10.1016/j.bmc.2009.11.058
BindingDB Entry DOI: 10.7270/Q26974J2
More data for this
Ligand-Target Pair