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15 molecules are shown

Wt: 387.4
BDBM50243201
Wt: 344.4
BDBM50243259
Wt: 358.4
BDBM50243260
Wt: 370.4
BDBM50243665
Wt: 358.4
BDBM50243624
Wt: 387.4
BDBM50243047
Wt: 358.4
BDBM50243048
Wt: 369.4
BDBM50243049
Wt: 412.4
BDBM50243050
Wt: 360.4
BDBM50242821
Wt: 362.4
BDBM50242824
Wt: 359.4
BDBM50243098
Wt: 387.4
BDBM50243099
Wt: 370.4
BDBM50243664
Wt: 369.4
BDBM50389805

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 29 hits for monomerid = 50243201,50243259,50243260,50243665,50243624,50243047,50243048,50243049,50243050,50242821,50242824,50243098,50243099,50243664,50389805   
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)
BDBM50243049
PNG
((S)-1-(5-(4-cyanophenyl)-3-(piperidin-3-ylcarbamoy...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-5-12(6-4-11)15-8-14(17(26-15)23-18(20)25)16(24)22-13-2-1-7-21-10-13/h3-6,8,13,21H,1-2,7,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintill...


J Med Chem 55: 5130-42 (2012)


Article DOI: 10.1021/jm300025r
BindingDB Entry DOI: 10.7270/Q2RV0PR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2-associated protein 1


(Homo sapiens)
BDBM50242821
PNG
((S)-1-(5-(4-hydroxyphenyl)-3-(piperidin-3-ylcarbam...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(O)cc1
Show InChI InChI=1S/C17H20N4O3S/c18-17(24)21-16-13(15(23)20-11-2-1-7-19-9-11)8-14(25-16)10-3-5-12(22)6-4-10/h3-6,8,11,19,22H,1-2,7,9H2,(H,20,23)(H3,18,21,24)/t11-/m0/s1
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n/an/a 1.02E+4n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Cdk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50242824
PNG
((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/an/an/a 600n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as check point abrogation


J Med Chem 55: 5130-42 (2012)


Article DOI: 10.1021/jm300025r
BindingDB Entry DOI: 10.7270/Q2RV0PR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243049
PNG
((S)-1-(5-(4-cyanophenyl)-3-(piperidin-3-ylcarbamoy...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-5-12(6-4-11)15-8-14(17(26-15)23-18(20)25)16(24)22-13-2-1-7-21-10-13/h3-6,8,13,21H,1-2,7,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
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n/an/an/an/a 8n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)


Article DOI: 10.1021/jm300025r
BindingDB Entry DOI: 10.7270/Q2RV0PR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389805
PNG
(CHEMBL2070715)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(c1)C#N
Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-1-4-12(7-11)15-8-14(17(26-15)23-18(20)25)16(24)22-13-5-2-6-21-10-13/h1,3-4,7-8,13,21H,2,5-6,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
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n/an/an/an/a 940n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)


Article DOI: 10.1021/jm300025r
BindingDB Entry DOI: 10.7270/Q2RV0PR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50242824
PNG
((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/an/an/a 30n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as abrogation of campothecin induced check point


J Med Chem 55: 5130-42 (2012)


Article DOI: 10.1021/jm300025r
BindingDB Entry DOI: 10.7270/Q2RV0PR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243049
PNG
((S)-1-(5-(4-cyanophenyl)-3-(piperidin-3-ylcarbamoy...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-5-12(6-4-11)15-8-14(17(26-15)23-18(20)25)16(24)22-13-2-1-7-21-10-13/h3-6,8,13,21H,1-2,7,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
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n/an/an/an/a 1.70E+3n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as check point abrogation


J Med Chem 55: 5130-42 (2012)


Article DOI: 10.1021/jm300025r
BindingDB Entry DOI: 10.7270/Q2RV0PR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389805
PNG
(CHEMBL2070715)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(c1)C#N
Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-1-4-12(7-11)15-8-14(17(26-15)23-18(20)25)16(24)22-13-5-2-6-21-10-13/h1,3-4,7-8,13,21H,2,5-6,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
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n/an/an/an/a>1.30E+4n/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of CHK1 in human HT29 cells assessed as check point abrogation


J Med Chem 55: 5130-42 (2012)


Article DOI: 10.1021/jm300025r
BindingDB Entry DOI: 10.7270/Q2RV0PR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50242824
PNG
((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintill...


J Med Chem 55: 5130-42 (2012)


Article DOI: 10.1021/jm300025r
BindingDB Entry DOI: 10.7270/Q2RV0PR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243624
PNG
((R)-1-(3-(azepan-3-ylcarbamoyl)-5-phenylthiophen-2...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@@H]1CCCCNC1)-c1ccccc1
Show InChI InChI=1S/C18H22N4O2S/c19-18(24)22-17-14(10-15(25-17)12-6-2-1-3-7-12)16(23)21-13-8-4-5-9-20-11-13/h1-3,6-7,10,13,20H,4-5,8-9,11H2,(H,21,23)(H3,19,22,24)/t13-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243050
PNG
((S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(4-(trifluoro...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H19F3N4O2S/c19-18(20,21)11-5-3-10(4-6-11)14-8-13(16(28-14)25-17(22)27)15(26)24-12-2-1-7-23-9-12/h3-6,8,12,23H,1-2,7,9H2,(H,24,26)(H3,22,25,27)/t12-/m0/s1
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n/an/a 19n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243665
PNG
((R)-1-(5-phenyl-3-(quinuclidin-8-ylcarbamoyl)thiop...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CN2CCC1CC2)-c1ccccc1
Show InChI InChI=1S/C19H22N4O2S/c20-19(25)22-18-14(10-16(26-18)13-4-2-1-3-5-13)17(24)21-15-11-23-8-6-12(15)7-9-23/h1-5,10,12,15H,6-9,11H2,(H,21,24)(H3,20,22,25)/t15-/m0/s1
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n/an/a 980n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50242821
PNG
((S)-1-(5-(4-hydroxyphenyl)-3-(piperidin-3-ylcarbam...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(O)cc1
Show InChI InChI=1S/C17H20N4O3S/c18-17(24)21-16-13(15(23)20-11-2-1-7-19-9-11)8-14(25-16)10-3-5-12(22)6-4-10/h3-6,8,11,19,22H,1-2,7,9H2,(H,20,23)(H3,18,21,24)/t11-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243201
PNG
((S)-1-(5-(4-carbamoylphenyl)-3-(piperidin-3-ylcarb...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C(N)=O
Show InChI InChI=1S/C18H21N5O3S/c19-15(24)11-5-3-10(4-6-11)14-8-13(17(27-14)23-18(20)26)16(25)22-12-2-1-7-21-9-12/h3-6,8,12,21H,1-2,7,9H2,(H2,19,24)(H,22,25)(H3,20,23,26)/t12-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243259
PNG
((R)-1-(5-phenyl-3-(piperidin-3-ylcarbamoyl)thiophe...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@@H]1CCCNC1)-c1ccccc1
Show InChI InChI=1S/C17H20N4O2S/c18-17(23)21-16-13(15(22)20-12-7-4-8-19-10-12)9-14(24-16)11-5-2-1-3-6-11/h1-3,5-6,9,12,19H,4,7-8,10H2,(H,20,22)(H3,18,21,23)/t12-/m1/s1
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n/an/a 170n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243260
PNG
((R)-1-(3-((1-methylpiperidin-3-yl)carbamoyl)-5-phe...)
Show SMILES CN1CCC[C@H](C1)NC(=O)c1cc(sc1NC(N)=O)-c1ccccc1
Show InChI InChI=1S/C18H22N4O2S/c1-22-9-5-8-13(11-22)20-16(23)14-10-15(12-6-3-2-4-7-12)25-17(14)21-18(19)24/h2-4,6-7,10,13H,5,8-9,11H2,1H3,(H,20,23)(H3,19,21,24)/t13-/m1/s1
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n/an/a 160n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50242824
PNG
((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243047
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-carbamoylp...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(c1)C(N)=O
Show InChI InChI=1S/C18H21N5O3S/c19-15(24)11-4-1-3-10(7-11)14-8-13(17(27-14)23-18(20)26)16(25)22-12-5-2-6-21-9-12/h1,3-4,7-8,12,21H,2,5-6,9H2,(H2,19,24)(H,22,25)(H3,20,23,26)/t12-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243048
PNG
((S)-1-(3-(piperidin-3-ylcarbamoyl)-5-p-tolylthioph...)
Show SMILES Cc1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C18H22N4O2S/c1-11-4-6-12(7-5-11)15-9-14(17(25-15)22-18(19)24)16(23)21-13-3-2-8-20-10-13/h4-7,9,13,20H,2-3,8,10H2,1H3,(H,21,23)(H3,19,22,24)/t13-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243049
PNG
((S)-1-(5-(4-cyanophenyl)-3-(piperidin-3-ylcarbamoy...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-5-12(6-4-11)15-8-14(17(26-15)23-18(20)25)16(24)22-13-2-1-7-21-10-13/h3-6,8,13,21H,1-2,7,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243664
PNG
((S)-1-(5-phenyl-3-(quinuclidin-8-ylcarbamoyl)thiop...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@@H]1CN2CCC1CC2)-c1ccccc1
Show InChI InChI=1S/C19H22N4O2S/c20-19(25)22-18-14(10-16(26-18)13-4-2-1-3-5-13)17(24)21-15-11-23-8-6-12(15)7-9-23/h1-5,10,12,15H,6-9,11H2,(H,21,24)(H3,20,22,25)/t15-/m1/s1
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n/an/a 130n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243098
PNG
((S)-1-(5-(4-aminophenyl)-3-(piperidin-3-ylcarbamoy...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(N)cc1
Show InChI InChI=1S/C17H21N5O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9,18H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50243099
PNG
((S)-1-(5-(4-(dimethylamino)phenyl)-3-(piperidin-3-...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C19H25N5O2S/c1-24(2)14-7-5-12(6-8-14)16-10-15(18(27-16)23-19(20)26)17(25)22-13-4-3-9-21-11-13/h5-8,10,13,21H,3-4,9,11H2,1-2H3,(H,22,25)(H3,20,23,26)/t13-/m0/s1
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n/an/a 41n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Chk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2-associated protein 1


(Homo sapiens)
BDBM50243099
PNG
((S)-1-(5-(4-(dimethylamino)phenyl)-3-(piperidin-3-...)
Show SMILES CN(C)c1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C19H25N5O2S/c1-24(2)14-7-5-12(6-8-14)16-10-15(18(27-16)23-19(20)26)17(25)22-13-4-3-9-21-11-13/h5-8,10,13,21H,3-4,9,11H2,1-2H3,(H,22,25)(H3,20,23,26)/t13-/m0/s1
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n/an/a 8.40E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Cdk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2-associated protein 1


(Homo sapiens)
BDBM50243050
PNG
((S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(4-(trifluoro...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C18H19F3N4O2S/c19-18(20,21)11-5-3-10(4-6-11)14-8-13(16(28-14)25-17(22)27)15(26)24-12-2-1-7-23-9-12/h3-6,8,12,23H,1-2,7,9H2,(H,24,26)(H3,22,25,27)/t12-/m0/s1
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n/an/a 5.40E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Cdk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2-associated protein 1


(Homo sapiens)
BDBM50243049
PNG
((S)-1-(5-(4-cyanophenyl)-3-(piperidin-3-ylcarbamoy...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(cc1)C#N
Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-5-12(6-4-11)15-8-14(17(26-15)23-18(20)25)16(24)22-13-2-1-7-21-10-13/h3-6,8,13,21H,1-2,7,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Cdk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2-associated protein 1


(Homo sapiens)
BDBM50243048
PNG
((S)-1-(3-(piperidin-3-ylcarbamoyl)-5-p-tolylthioph...)
Show SMILES Cc1ccc(cc1)-c1cc(C(=O)N[C@H]2CCCNC2)c(NC(N)=O)s1
Show InChI InChI=1S/C18H22N4O2S/c1-11-4-6-12(7-5-11)15-9-14(17(25-15)22-18(19)24)16(23)21-13-3-2-8-20-10-13/h4-7,9,13,20H,2-3,8,10H2,1H3,(H,21,23)(H3,19,22,24)/t13-/m0/s1
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n/an/a 5.50E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Cdk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2-associated protein 1


(Homo sapiens)
BDBM50242824
PNG
((S)-1-(5-(4-fluorophenyl)-3-(piperidin-3-ylcarbamo...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(F)cc1
Show InChI InChI=1S/C17H19FN4O2S/c18-11-5-3-10(4-6-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-2-1-7-20-9-12/h3-6,8,12,20H,1-2,7,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



AstraZeneca R&D Boston

Curated by ChEMBL


Assay Description
Inhibition of Cdk1


Bioorg Med Chem Lett 18: 4242-8 (2008)


Article DOI: 10.1016/j.bmcl.2008.05.016
BindingDB Entry DOI: 10.7270/Q2J102Z9
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Chk1


(Homo sapiens)
BDBM50389805
PNG
(CHEMBL2070715)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(c1)C#N
Show InChI InChI=1S/C18H19N5O2S/c19-9-11-3-1-4-12(7-11)15-8-14(17(26-15)23-18(20)25)16(24)22-13-5-2-6-21-10-13/h1,3-4,7-8,13,21H,2,5-6,10H2,(H,22,24)(H3,20,23,25)/t13-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CHK1 expressed in insect cells using biotinylaminohexanoyl-KKVSRSGLYRSPMPENLNRPR as substrate after 2 hrs by scintill...


J Med Chem 55: 5130-42 (2012)


Article DOI: 10.1021/jm300025r
BindingDB Entry DOI: 10.7270/Q2RV0PR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)