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15 molecules are shown

Wt: 281.7
BDBM50359813
Wt: 247.2
BDBM50359815
Wt: 350.3
BDBM50359816
Wt: 334.3
BDBM50359817
Wt: 237.2
BDBM50359818
Wt: 367.4
BDBM50359819
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Wt: 311.3
BDBM50359820
Wt: 271.2
BDBM50359821
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Wt: 310.3
BDBM50359822
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Wt: 270.2
BDBM50359823
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Wt: 256.2
BDBM50359824
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Wt: 296.3
BDBM50359825
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Wt: 310.3
BDBM50359826
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Wt: 285.3
BDBM50359827
Wt: 284.3
BDBM50359828

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 26 hits for monomerid = 50359813,50359815,50359816,50359817,50359818,50359819,50359820,50359821,50359822,50359823,50359824,50359825,50359826,50359827,50359828   
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)
BDBM50359822
PNG
(CHEMBL1928689)
Show SMILES N#Cc1cnc(Nc2cc(NCC3CCNCC3)ncn2)cn1
Show InChI InChI=1S/C15H18N8/c16-6-12-8-20-15(9-18-12)23-14-5-13(21-10-22-14)19-7-11-1-3-17-4-2-11/h5,8-11,17H,1-4,7H2,(H2,19,20,21,22,23)
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n/an/a 130n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50359819
PNG
(CHEMBL1928692)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
Show InChI InChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
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n/an/a 9.60E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK2 using Biotin- KKKVSRSGLYRSPSMPENLNRPR as substrate after 30 mins by DELFIA assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359824
PNG
(CHEMBL1928687)
Show SMILES NCCNc1cc(Nc2cnc(cn2)C#N)ncn1
Show InChI InChI=1S/C11H12N8/c12-1-2-14-9-3-10(18-7-17-9)19-11-6-15-8(4-13)5-16-11/h3,5-7H,1-2,12H2,(H2,14,16,17,18,19)
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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
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359825
PNG
(CHEMBL1928686)
Show SMILES NC1CCN(CC1)c1cc(Nc2cnc(cn2)C#N)ncn1
Show InChI InChI=1S/C14H16N8/c15-6-11-7-18-13(8-17-11)21-12-5-14(20-9-19-12)22-3-1-10(16)2-4-22/h5,7-10H,1-4,16H2,(H,18,19,20,21)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359826
PNG
(CHEMBL1928685)
Show SMILES NCC1CCN(CC1)c1cc(Nc2cnc(cn2)C#N)ncn1
Show InChI InChI=1S/C15H18N8/c16-6-11-1-3-23(4-2-11)15-5-13(20-10-21-15)22-14-9-18-12(7-17)8-19-14/h5,8-11H,1-4,6,16H2,(H,19,20,21,22)
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n/an/a 1.50E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359827
PNG
(CHEMBL1928684)
Show SMILES NCC1CCN(CC1)c1cc(Nc2cnccn2)ncn1
Show InChI InChI=1S/C14H19N7/c15-8-11-1-5-21(6-2-11)14-7-12(18-10-19-14)20-13-9-16-3-4-17-13/h3-4,7,9-11H,1-2,5-6,8,15H2,(H,17,18,19,20)
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n/an/a 2.20E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359828
PNG
(CHEMBL1928683)
Show SMILES C(Nc1cc(Nc2cccnc2)ncn1)C1CCNCC1
Show InChI InChI=1S/C15H20N6/c1-2-13(10-17-5-1)21-15-8-14(19-11-20-15)18-9-12-3-6-16-7-4-12/h1-2,5,8,10-12,16H,3-4,6-7,9H2,(H2,18,19,20,21)
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n/an/a 1.22E+5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359821
PNG
(CHEMBL1928690)
Show SMILES OCCCNc1cc(Nc2cnc(cn2)C#N)ncn1
Show InChI InChI=1S/C12H13N7O/c13-5-9-6-16-12(7-15-9)19-11-4-10(17-8-18-11)14-2-1-3-20/h4,6-8,20H,1-3H2,(H2,14,16,17,18,19)
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n/an/a 1.80E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359813
PNG
(CHEMBL1928698)
Show SMILES Clc1cccc2cc(Nc3cnc(cn3)C#N)ncc12
Show InChI InChI=1S/C14H8ClN5/c15-12-3-1-2-9-4-13(19-7-11(9)12)20-14-8-17-10(5-16)6-18-14/h1-4,6-8H,(H,18,19,20)
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n/an/a 740n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359815
PNG
(CHEMBL1928696)
Show SMILES N#Cc1cnc(Nc2cc3ccccc3cn2)cn1
Show InChI InChI=1S/C14H9N5/c15-6-12-8-18-14(9-16-12)19-13-5-10-3-1-2-4-11(10)7-17-13/h1-5,7-9H,(H,17,18,19)
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n/an/a 940n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359816
PNG
(CHEMBL1928695)
Show SMILES N#Cc1ncc(Nc2cc3nc[nH]c3cn2)nc1OCC1CCNCC1
Show InChI InChI=1S/C17H18N8O/c18-6-13-17(26-9-11-1-3-19-4-2-11)25-16(8-20-13)24-15-5-12-14(7-21-15)23-10-22-12/h5,7-8,10-11,19H,1-4,9H2,(H,22,23)(H,21,24,25)
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n/an/a 49n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359817
PNG
(CHEMBL1928694)
Show SMILES N#Cc1cnc(Nc2cc3n(CC4CCNCC4)cnc3cn2)cn1
Show InChI InChI=1S/C17H18N8/c18-6-13-7-21-17(9-20-13)24-16-5-15-14(8-22-16)23-11-25(15)10-12-1-3-19-4-2-12/h5,7-9,11-12,19H,1-4,10H2,(H,21,22,24)
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n/an/a 9.00E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359818
PNG
(CHEMBL1928693)
Show SMILES N#Cc1cnc(Nc2cc3nc[nH]c3cn2)cn1
Show InChI InChI=1S/C11H7N7/c12-2-7-3-14-11(5-13-7)18-10-1-8-9(4-15-10)17-6-16-8/h1,3-6H,(H,16,17)(H,14,15,18)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359819
PNG
(CHEMBL1928692)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
Show InChI InChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
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n/an/a 36n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359820
PNG
(CHEMBL1928691)
Show SMILES N#Cc1cnc(Nc2cc(NCC3CCOCC3)ncn2)cn1
Show InChI InChI=1S/C15H17N7O/c16-6-12-8-19-15(9-17-12)22-14-5-13(20-10-21-14)18-7-11-1-3-23-4-2-11/h5,8-11H,1-4,7H2,(H2,18,19,20,21,22)
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n/an/a 2.00E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359819
PNG
(CHEMBL1928692)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
Show InChI InChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
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n/an/a 825n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT-29 cells assessed as etoposide-induced G2 check point arrest after 21 hrs by ELISA


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359819
PNG
(CHEMBL1928692)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
Show InChI InChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
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n/an/a 21n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CHK1 using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH as substrate after 1 hr by microfluidic assay in presence of ATP


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 1


(Homo sapiens (human))
BDBM50359819
PNG
(CHEMBL1928692)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
Show InChI InChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CDK1


J Med Chem 55: 10229-40 (2012)


Article DOI: 10.1021/jm3012933
BindingDB Entry DOI: 10.7270/Q2N87BZM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50359813
PNG
(CHEMBL1928698)
Show SMILES Clc1cccc2cc(Nc3cnc(cn3)C#N)ncc12
Show InChI InChI=1S/C14H8ClN5/c15-12-3-1-2-9-4-13(19-7-11(9)12)20-14-8-17-10(5-16)6-18-14/h1-4,6-8H,(H,18,19,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK2 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50359815
PNG
(CHEMBL1928696)
Show SMILES N#Cc1cnc(Nc2cc3ccccc3cn2)cn1
Show InChI InChI=1S/C14H9N5/c15-6-12-8-18-14(9-16-12)19-13-5-10-3-1-2-4-11(10)7-17-13/h1-5,7-9H,(H,17,18,19)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK2 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50359816
PNG
(CHEMBL1928695)
Show SMILES N#Cc1ncc(Nc2cc3nc[nH]c3cn2)nc1OCC1CCNCC1
Show InChI InChI=1S/C17H18N8O/c18-6-13-17(26-9-11-1-3-19-4-2-11)25-16(8-20-13)24-15-5-12-14(7-21-15)23-10-22-12/h5,7-8,10-11,19H,1-4,9H2,(H,22,23)(H,21,24,25)
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n/an/a 4.40E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK2 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50359819
PNG
(CHEMBL1928692)
Show SMILES COC(=O)c1cnc(Nc2cnc(cn2)C#N)cc1NCC1CCNCC1
Show InChI InChI=1S/C18H21N7O2/c1-27-18(26)14-10-24-16(25-17-11-21-13(7-19)9-23-17)6-15(14)22-8-12-2-4-20-5-3-12/h6,9-12,20H,2-5,8H2,1H3,(H2,22,23,24,25)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK2 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50359822
PNG
(CHEMBL1928689)
Show SMILES N#Cc1cnc(Nc2cc(NCC3CCNCC3)ncn2)cn1
Show InChI InChI=1S/C15H18N8/c16-6-12-8-20-15(9-18-12)23-14-5-13(21-10-22-14)19-7-11-1-3-17-4-2-11/h5,8-11,17H,1-4,7H2,(H2,19,20,21,22,23)
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n/an/a 8.60E+3n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK2 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50359826
PNG
(CHEMBL1928685)
Show SMILES NCC1CCN(CC1)c1cc(Nc2cnc(cn2)C#N)ncn1
Show InChI InChI=1S/C15H18N8/c16-6-11-1-3-23(4-2-11)15-5-13(20-10-21-15)22-14-9-18-12(7-17)8-19-14/h5,8-11H,1-4,6,16H2,(H,19,20,21,22)
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n/an/a 3.80E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK2 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase CHK2


(Homo sapiens (Human))
BDBM50359827
PNG
(CHEMBL1928684)
Show SMILES NCC1CCN(CC1)c1cc(Nc2cnccn2)ncn1
Show InChI InChI=1S/C14H19N7/c15-8-11-1-5-21(6-2-11)14-7-12(18-10-19-14)20-13-9-16-3-4-17-13/h3-4,7,9-11H,1-2,5-6,8,15H2,(H,17,18,19,20)
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n/an/a 4.10E+4n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK2 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50359823
PNG
(CHEMBL1928688)
Show SMILES NCCCNc1cc(Nc2cnc(cn2)C#N)ncn1
Show InChI InChI=1S/C12H14N8/c13-2-1-3-15-10-4-11(19-8-18-10)20-12-7-16-9(5-14)6-17-12/h4,6-8H,1-3,13H2,(H2,15,17,18,19,20)
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n/an/a 400n/an/an/an/an/an/a



Institute of Cancer Research

Curated by ChEMBL


Assay Description
Competitive inhibition of human CHK1 using ATP as substrate by DELFIA


J Med Chem 54: 8328-42 (2011)


Article DOI: 10.1021/jm2007326
BindingDB Entry DOI: 10.7270/Q2GH9JDJ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)