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11 molecules are shown

Compile data set for download or QSAR
Wt: 378.8
BDBM50242893
Wt: 344.4
BDBM50243259
Wt: 358.4
BDBM50243260
Wt: 378.8
BDBM50243046
Wt: 358.4
BDBM50243048
Wt: 369.4
BDBM50243049
Wt: 362.4
BDBM50242824
Wt: 359.4
BDBM50243098
Wt: 377.8
BDBM50332172
Wt: 392.9
BDBM50332176
Wt: 413.3
BDBM50389809

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 27 hits for monomerid = 50242893,50243259,50243260,50243046,50243048,50243049,50242824,50243098,50332172,50332176,50389809   
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 (Human))
BDBM50389809
PNG
(CHEMBL2070711)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2S/c18-12-4-3-9(6-13(12)19)14-7-11(16(26-14)23-17(20)25)15(24)22-10-2-1-5-21-8-10/h3-4,6-7,10,21H,1-2,5,8H2,(H,22,24)(H3,20,23,25)/t10-/m0/s1
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n/an/a 30n/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 (Human))
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 (Human))
BDBM50242893
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-chlorophen...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H19ClN4O2S/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/an/an/a 1.20E+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 (Human))
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 (Human))
BDBM50389809
PNG
(CHEMBL2070711)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2S/c18-12-4-3-9(6-13(12)19)14-7-11(16(26-14)23-17(20)25)15(24)22-10-2-1-5-21-8-10/h3-4,6-7,10,21H,1-2,5,8H2,(H,22,24)(H3,20,23,25)/t10-/m0/s1
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n/an/an/an/a 150n/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 (Human))
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 (Human))
BDBM50242893
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-chlorophen...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H19ClN4O2S/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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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 (Human))
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 (Human))
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 (Human))
BDBM50242893
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-chlorophen...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H19ClN4O2S/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 14n/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 (Human))
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 (Human))
BDBM50389809
PNG
(CHEMBL2070711)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C17H18Cl2N4O2S/c18-12-4-3-9(6-13(12)19)14-7-11(16(26-14)23-17(20)25)15(24)22-10-2-1-5-21-8-10/h3-4,6-7,10,21H,1-2,5,8H2,(H,22,24)(H3,20,23,25)/t10-/m0/s1
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n/an/an/an/a 5.70E+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 (Human))
BDBM50242893
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-chlorophen...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H19ClN4O2S/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 14n/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 (Human))
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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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 (Human))
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 (Human))
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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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 (Human))
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 (Human))
BDBM50243046
PNG
((S)-1-(5-(4-chlorophenyl)-3-(piperidin-3-ylcarbamo...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H19ClN4O2S/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 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 (crystal)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
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 (Human))
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 (Human))
BDBM50332176
PNG
((S)-1-(3-(3-aminoazepane-1-carbonyl)-5-(4-chloroph...)
Show SMILES N[C@H]1CCCCN(C1)C(=O)c1cc(sc1NC(N)=O)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H21ClN4O2S/c19-12-6-4-11(5-7-12)15-9-14(16(26-15)22-18(21)25)17(24)23-8-2-1-3-13(20)10-23/h4-7,9,13H,1-3,8,10,20H2,(H3,21,22,25)/t13-/m0/s1
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n/an/a 746n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Serine/threonine-protein kinase Chk1


(Homo sapiens (Human))
BDBM50332172
PNG
(5-(4-chlorophenyl)-N-cyclohexyl-2-ureidothiophene-...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)NC1CCCCC1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C18H20ClN3O2S/c19-12-8-6-11(7-9-12)15-10-14(17(25-15)22-18(20)24)16(23)21-13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,21,23)(H3,20,22,24)
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of His-tagged CHK1 after 2 hrs by liquid scintillation counting


Bioorg Med Chem Lett 20: 7216-21 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.105
BindingDB Entry DOI: 10.7270/Q2QV3MR6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cyclin-dependent kinase 2-associated protein 1


(Homo sapiens (Human))
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 (Human))
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 (Human))
BDBM50243046
PNG
((S)-1-(5-(4-chlorophenyl)-3-(piperidin-3-ylcarbamo...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C17H19ClN4O2S/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 3.70E+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 (Human))
BDBM50242893
PNG
(1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(3-chlorophen...)
Show SMILES NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)-c1cccc(Cl)c1
Show InChI InChI=1S/C17H19ClN4O2S/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
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n/an/a 8.80E+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 (Human))
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)