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Compile Data Set for Download or QSAR

Found 11 hits Enz. Inhib. hit(s) with Target = 'Checkpoint Kinase (Chk2)'   
Target
(Institution)
LigandTarget
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
Checkpoint Kinase (Chk2)


(Homo sapiens (Human))
BDBM2579
PNG
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)
Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13
Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
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PubMed
n/an/a 80n/an/an/an/a7.530



NIH



Assay Description
NSC 109555 was diluted in water. All other drugs were dissolved in DMSO, in which case the final DMSO concentration in reactions was 10%, and the con...


Citation and Details
More data for this
Ligand-Target Pair
Checkpoint Kinase (Chk2)


(Homo sapiens (Human))
BDBM34064
PNG
(2-arylbenzimidazole | CHEMBL179583)
Show SMILES NC(=O)c1ccc2nc([nH]c2c1)-c1ccc(Oc2ccc(Cl)cc2)cc1
Show InChI InChI=1S/C20H14ClN3O2/c21-14-4-8-16(9-5-14)26-15-6-1-12(2-7-15)20-23-17-10-3-13(19(22)25)11-18(17)24-20/h1-11H,(H2,22,25)(H,23,24)
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PubMed
n/an/a 100n/an/an/an/a7.530



NIH



Assay Description
NSC 109555 was diluted in water. All other drugs were dissolved in DMSO, in which case the final DMSO concentration in reactions was 10%, and the con...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Checkpoint Kinase (Chk2)


(Homo sapiens (Human))
BDBM34063
PNG
(DDUG | NSC 109555 | diacetyldiphenylurea bisguanyl...)
Show SMILES CC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc(cc2)C(C)=NN=C(N)N)cc1
Show InChI InChI=1S/C19H24N10O/c1-11(26-28-17(20)21)13-3-7-15(8-4-13)24-19(30)25-16-9-5-14(6-10-16)12(2)27-29-18(22)23/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30)
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n/an/a 200n/an/an/an/a7.223



NIH



Assay Description
The IMAP Screening Express Kit (Molecular Devices, Sunnyvale, CA) was used for the high-throughput screening experiments. Compounds from the Developm...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Checkpoint Kinase (Chk2)


(Homo sapiens (Human))
BDBM34063
PNG
(DDUG | NSC 109555 | diacetyldiphenylurea bisguanyl...)
Show SMILES CC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc(cc2)C(C)=NN=C(N)N)cc1
Show InChI InChI=1S/C19H24N10O/c1-11(26-28-17(20)21)13-3-7-15(8-4-13)24-19(30)25-16-9-5-14(6-10-16)12(2)27-29-18(22)23/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30)
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n/an/a 240n/an/an/an/a7.530



NIH



Assay Description
NSC 109555 was diluted in water. All other drugs were dissolved in DMSO, in which case the final DMSO concentration in reactions was 10%, and the con...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Checkpoint Kinase (Chk2)


(Homo sapiens (Human))
BDBM16591
PNG
((4Z)-4-(2-amino-5-oxo-3,5-dihydro-4H-imidazol-4-yl...)
Show SMILES NC1=NC(=O)C(N1)=C1CCNC(=O)c2[nH]ccc12
Show InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)
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n/an/a 420n/an/an/an/a7.530



NIH



Assay Description
NSC 109555 was diluted in water. All other drugs were dissolved in DMSO, in which case the final DMSO concentration in reactions was 10%, and the con...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Checkpoint Kinase (Chk2)


(Homo sapiens (Human))
BDBM34067
PNG
(NSC 67931)
Show SMILES CC(=NN=C(N)N)c1ccc(cc1)C(C)=NN=C(N)N
Show InChI InChI=1S/C12H18N8/c1-7(17-19-11(13)14)9-3-5-10(6-4-9)8(2)18-20-12(15)16/h3-6H,1-2H3,(H4,13,14,19)(H4,15,16,20)
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n/an/a>2.00E+4n/an/an/an/a7.223



NIH



Assay Description
The IMAP Screening Express Kit (Molecular Devices, Sunnyvale, CA) was used for the high-throughput screening experiments. Compounds from the Developm...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Checkpoint Kinase (Chk2)


(Homo sapiens (Human))
BDBM34069
PNG
(NSC 177940)
Show SMILES CC(=NN=C(N)N)c1ccc(NC(=S)Nc2ccccc2)cc1
Show InChI InChI=1S/C16H18N6S/c1-11(21-22-15(17)18)12-7-9-14(10-8-12)20-16(23)19-13-5-3-2-4-6-13/h2-10H,1H3,(H4,17,18,22)(H2,19,20,23)
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n/an/a>2.00E+4n/an/an/an/a7.223



NIH



Assay Description
The IMAP Screening Express Kit (Molecular Devices, Sunnyvale, CA) was used for the high-throughput screening experiments. Compounds from the Developm...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Checkpoint Kinase (Chk2)


(Homo sapiens (Human))
BDBM34070
PNG
(NSC 377844)
Show SMILES CNC(=O)Nc1ccc(cc1)C(C)=NNC(N)=S
Show InChI InChI=1S/C11H15N5OS/c1-7(15-16-10(12)18)8-3-5-9(6-4-8)14-11(17)13-2/h3-6H,1-2H3,(H3,12,16,18)(H2,13,14,17)
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n/an/a>2.00E+4n/an/an/an/a7.223



NIH



Assay Description
The IMAP Screening Express Kit (Molecular Devices, Sunnyvale, CA) was used for the high-throughput screening experiments. Compounds from the Developm...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Checkpoint Kinase (Chk2)


(Homo sapiens (Human))
BDBM34065
PNG
(NSC 177944)
Show SMILES CC(=NN=C(N)N)c1cccc(NC(=O)Nc2cccc(c2)C(C)=NN=C(N)N)c1
Show InChI InChI=1S/C19H24N10O/c1-11(26-28-17(20)21)13-5-3-7-15(9-13)24-19(30)25-16-8-4-6-14(10-16)12(2)27-29-18(22)23/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30)
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n/an/a>2.00E+4n/an/an/an/a7.223



NIH



Assay Description
The IMAP Screening Express Kit (Molecular Devices, Sunnyvale, CA) was used for the high-throughput screening experiments. Compounds from the Developm...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Checkpoint Kinase (Chk2)


(Homo sapiens (Human))
BDBM34066
PNG
(NSC 177941)
Show SMILES CC(=NN=C(N)N)c1cccc(NC(=S)Nc2cccc(c2)C(C)=NN=C(N)N)c1
Show InChI InChI=1S/C19H24N10S/c1-11(26-28-17(20)21)13-5-3-7-15(9-13)24-19(30)25-16-8-4-6-14(10-16)12(2)27-29-18(22)23/h3-10H,1-2H3,(H4,20,21,28)(H4,22,23,29)(H2,24,25,30)
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n/an/a>2.00E+4n/an/an/an/a7.223



NIH



Assay Description
The IMAP Screening Express Kit (Molecular Devices, Sunnyvale, CA) was used for the high-throughput screening experiments. Compounds from the Developm...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Checkpoint Kinase (Chk2)


(Homo sapiens (Human))
BDBM34068
PNG
(NSC 69432 (MGBG))
Show SMILES CC(C=NN=C(N)N)=NNC(N)=N
Show InChI InChI=1S/C5H12N8/c1-3(11-13-5(8)9)2-10-12-4(6)7/h2H,1H3,(H4,6,7,12)(H4,8,9,13)
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n/an/a>2.00E+4n/an/an/an/a7.223



NIH



Assay Description
The IMAP Screening Express Kit (Molecular Devices, Sunnyvale, CA) was used for the high-throughput screening experiments. Compounds from the Developm...


Citation and Details
More data for this
Ligand-Target Pair