Found 1507 hits with Last Name = 'finlay' and Initial = 'mr' Target/Host
(Institution) | Ligand | Target/Host
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 | pH | Temp
°C |
|---|
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50341751
(3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfon...)Show SMILES CC(CN(C)C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1 Show InChI InChI=1S/C22H25N5O3S/c1-15(14-27(2)3)31(29,30)18-11-9-16(10-12-18)19-13-24-21(23)20(26-19)22(28)25-17-7-5-4-6-8-17/h4-13,15H,14H2,1-3H3,(H2,23,24)(H,25,28) | PDB
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| Article
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of DNA-PK |
Bioorg Med Chem Lett 22: 5352-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.06.053
BindingDB Entry DOI: 10.7270/Q23J3F2G |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM15234
((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...)Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15| Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1 | PDB
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Article
PubMed
| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of DNA-PK isolated from human HeLa cell extract |
Bioorg Med Chem Lett 22: 5352-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.06.053
BindingDB Entry DOI: 10.7270/Q23J3F2G |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM12915
(2-(4-Morpholinyl)-8-phenyl-4H-1-benzopyran-4-one |...)Show InChI InChI=1S/C19H17NO3/c21-17-13-18(20-9-11-22-12-10-20)23-19-15(7-4-8-16(17)19)14-5-2-1-3-6-14/h1-8,13H,9-12H2 | PDB
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| 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Competitive inhibition of DNA-PK |
Bioorg Med Chem Lett 22: 5352-9 (2012)
Article DOI: 10.1016/j.bmcl.2012.06.053
BindingDB Entry DOI: 10.7270/Q23J3F2G |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM413448
(9-((1r,4r)-4-hydroxycyclohexyl)-7-methyl-2-((7-met...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:23.25,wD:20.21,(-.77,3.78,;-2.1,3.01,;-3.44,3.78,;-4.77,3.01,;-6.24,3.49,;-7.14,2.24,;-6.24,1,;-4.77,1.47,;-3.44,.7,;-2.1,1.47,;-.77,.7,;.56,1.47,;.56,3.01,;1.9,3.78,;3.23,3.01,;4.7,3.49,;5.17,4.95,;5.6,2.24,;7.14,2.24,;4.7,1,;5.09,-.49,;4.01,-1.58,;4.4,-3.07,;5.89,-3.47,;6.29,-4.95,;6.98,-2.38,;6.58,-.89,;3.23,1.47,;1.9,.7,)| Show InChI InChI=1S/C19H22N8O2/c1-11-7-16-21-10-22-26(16)9-14(11)23-18-20-8-15-17(24-18)27(19(29)25(15)2)12-3-5-13(28)6-4-12/h7-10,12-13,28H,3-6H2,1-2H3,(H,20,23,24)/t12-,13- | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins fo... |
J Med Chem 63: 3461-3471 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01684
BindingDB Entry DOI: 10.7270/Q22Z18Z4 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM413448
(9-((1r,4r)-4-hydroxycyclohexyl)-7-methyl-2-((7-met...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:23.25,wD:20.21,(-.77,3.78,;-2.1,3.01,;-3.44,3.78,;-4.77,3.01,;-6.24,3.49,;-7.14,2.24,;-6.24,1,;-4.77,1.47,;-3.44,.7,;-2.1,1.47,;-.77,.7,;.56,1.47,;.56,3.01,;1.9,3.78,;3.23,3.01,;4.7,3.49,;5.17,4.95,;5.6,2.24,;7.14,2.24,;4.7,1,;5.09,-.49,;4.01,-1.58,;4.4,-3.07,;5.89,-3.47,;6.29,-4.95,;6.98,-2.38,;6.58,-.89,;3.23,1.47,;1.9,.7,)| Show InChI InChI=1S/C19H22N8O2/c1-11-7-16-21-10-22-26(16)9-14(11)23-18-20-8-15-17(24-18)27(19(29)25(15)2)12-3-5-13(28)6-4-12/h7-10,12-13,28H,3-6H2,1-2H3,(H,20,23,24)/t12-,13- | PDB
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TBA
| Assay Description
The inhibitory activity of compounds against DNAPK was determined by TR-FRET measuring a fluorescent labelled peptide substrate converting to a phosp... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2V98C76 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599238
(CHEMBL5181303 | US11884671, Example 29)Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 | PDB
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TBA
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599239
(CHEMBL5184141 | US11884671, Example 32)Show SMILES Cc1cc2ncncc2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00172
BindingDB Entry DOI: 10.7270/Q2MP57BC |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599238
(CHEMBL5181303 | US11884671, Example 29)Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00172
BindingDB Entry DOI: 10.7270/Q2MP57BC |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648251
(US11884671, Example 28)Show SMILES Cc1cc2nccnc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CCCOC3)c2n1 |r| | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599239
(CHEMBL5184141 | US11884671, Example 32)Show SMILES Cc1cc2ncncc2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648257
(US11884671, Example 34)Show SMILES Cc1cnc2cc(Nc3ncc4n(C)c(=O)n(C5CCOCC5)c4n3)c(C)cc2n1 | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648258
(US11884671, Example 35)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n(C3CCS(=O)(=O)CC3)c2n1 | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648274
(US11884671, Example 51)Show SMILES CC(=O)N1CCC(CC1)n1c2nc(Nc3cc4cccnc4cc3C)ncc2n(C)c1=O | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648224
(US11884671, Example 1)Show SMILES CC(=O)N1CCC(CC1)n1c2nc(Nc3cc4ccnnc4cc3C)ncc2n(C)c1=O | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648226
(US11884671, Example 3)Show SMILES CC(=O)N1CCC(CC1)n1c2nc(Nc3cc4cncnc4cc3C)ncc2n(C)c1=O | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648229
(US11884671, Example 6)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:24.26,wD:21.22,(3.34,-5.73,;3.34,-4.19,;4.68,-3.42,;4.68,-1.88,;6.01,-1.11,;6.01,.43,;4.68,1.2,;3.34,.43,;3.34,-1.11,;2.01,-1.88,;2.01,-3.42,;.68,-4.19,;-.66,-3.42,;-1.99,-4.19,;-3.33,-3.42,;-3.33,-1.88,;-4.47,-.85,;-6.01,-.85,;-3.84,.56,;-4.61,1.89,;-2.31,.4,;-1.54,1.73,;-0,1.73,;.77,3.06,;-0,4.4,;.77,5.73,;-1.54,4.4,;-2.31,3.06,;-1.99,-1.11,;-.66,-1.88,)| | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648230
(US11884671, Example 7)Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:24.26,wD:21.22,(3.34,-5.73,;3.34,-4.19,;4.68,-3.42,;4.68,-1.88,;6.01,-1.11,;6.01,.43,;4.68,1.2,;3.34,.43,;3.34,-1.11,;2.01,-1.88,;2.01,-3.42,;.68,-4.19,;-.66,-3.42,;-1.99,-4.19,;-3.33,-3.42,;-3.33,-1.88,;-4.47,-.85,;-6.01,-.85,;-3.84,.56,;-4.61,1.89,;-2.31,.4,;-1.54,1.73,;-0,1.73,;.77,3.06,;-0,4.4,;.77,5.73,;-1.54,4.4,;-2.31,3.06,;-1.99,-1.11,;-.66,-1.88,)| | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648231
(US11884671, Example 8)Show SMILES Cc1cc2nccc(C)c2cc1Nc1ncc2n(C)c(=O)n(C3CCC(O)CC3)c2n1 |(2.53,5.92,;3.86,6.69,;5.2,5.92,;6.53,6.69,;7.87,5.92,;9.2,6.69,;9.2,8.23,;7.87,9,;7.87,10.54,;6.53,8.23,;5.2,9,;3.86,8.23,;2.53,9,;1.2,8.23,;1.2,6.69,;-.14,5.92,;-1.47,6.69,;-2.94,6.22,;-3.41,4.75,;-3.84,7.46,;-5.38,7.46,;-2.94,8.71,;-3.41,10.17,;-4.92,10.49,;-5.39,11.96,;-4.36,13.1,;-4.84,14.57,;-2.86,12.78,;-2.38,11.32,;-1.47,8.23,;-.14,9,)| | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648232
(US11884671, Example 9)Show SMILES COc1ccnc2cc(C)c(Nc3ncc4n(C)c(=O)n([C@H]5CC[C@H](O)CC5)c4n3)cc12 |r,wU:24.24,wD:21.20,(2.01,2.74,;2.01,1.2,;3.34,.43,;4.68,1.2,;6.01,.43,;6.01,-1.11,;4.68,-1.88,;4.68,-3.42,;3.34,-4.19,;3.34,-5.73,;2.01,-3.42,;.68,-4.19,;-.66,-3.42,;-1.99,-4.19,;-3.33,-3.42,;-3.33,-1.88,;-4.47,-.85,;-6.01,-.85,;-3.84,.56,;-4.61,1.89,;-2.31,.4,;-1.54,1.73,;-0,1.73,;.77,3.06,;-0,4.4,;.77,5.73,;-1.54,4.4,;-2.31,3.06,;-1.99,-1.11,;-.66,-1.88,;2.01,-1.88,;3.34,-1.11,)| | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648233
(US11884671, Example 10 | US11884671, Example 13)Show SMILES Cc1cc2nccnc2cc1Nc1ncc2n(C)c(=O)n(C3CCC(O)CC3)c2n1 |(,-3.08,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;2.67,,;1.33,-.77,;;-1.33,-.77,;-1.33,-2.31,;-2.67,-3.08,;-4,-2.31,;-5.47,-2.79,;-5.94,-4.25,;-6.37,-1.54,;-7.91,-1.54,;-5.47,-.29,;-5.94,1.17,;-4.91,2.32,;-5.39,3.78,;-6.89,4.1,;-7.37,5.56,;-7.92,2.96,;-7.45,1.49,;-4,-.77,;-2.67,,)| | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648235
(US11884671, Example 12)Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@@H]3CC[C@H](O)CC3)c2n1 |r,wU:21.22,24.26,(3.34,-5.24,;3.34,-3.7,;4.68,-2.93,;4.68,-1.39,;6.01,-.62,;6.01,.92,;4.68,1.69,;3.34,.92,;3.34,-.62,;2.01,-1.39,;2.01,-2.93,;.68,-3.7,;-.66,-2.93,;-1.99,-3.7,;-3.33,-2.93,;-3.33,-1.39,;-4.47,-.36,;-6.01,-.36,;-3.84,1.05,;-4.61,2.38,;-2.31,.89,;-1.22,1.97,;.26,1.58,;1.35,2.66,;.95,4.15,;2.04,5.24,;-.53,4.55,;-1.62,3.46,;-1.99,-.62,;-.66,-1.39,)| | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648237
(US11884671, Example 14)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@@](C)(O)CC3)c2n1 |r,wU:24.26,wD:21.22,24.27,(3.32,3.93,;3.32,5.47,;4.65,6.24,;4.65,7.78,;5.98,8.55,;5.98,10.09,;4.65,10.86,;3.32,10.09,;3.32,8.55,;1.98,7.78,;1.98,6.24,;.65,5.47,;-.68,6.24,;-2.02,5.47,;-3.35,6.24,;-3.35,7.78,;-4.5,8.81,;-5.98,8.41,;-3.87,10.22,;-4.64,11.55,;-2.34,10.06,;-1.25,11.14,;.24,10.75,;1.33,11.83,;.93,13.32,;.93,14.86,;2.47,13.32,;-.56,13.72,;-1.65,12.63,;-2.02,8.55,;-.68,7.78,)| | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648238
(US11884671, Example 15)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@](C)(O)CC3)c2n1 |r,wU:24.27,wD:21.22,24.26,(3.32,3.93,;3.32,5.47,;4.65,6.24,;4.65,7.78,;5.98,8.55,;5.98,10.09,;4.65,10.86,;3.32,10.09,;3.32,8.55,;1.98,7.78,;1.98,6.24,;.65,5.47,;-.68,6.24,;-2.02,5.47,;-3.35,6.24,;-3.35,7.78,;-4.5,8.81,;-5.98,8.41,;-3.87,10.22,;-4.64,11.55,;-2.34,10.06,;-1.25,11.14,;.24,10.75,;1.33,11.83,;.93,13.32,;.93,14.86,;2.47,13.32,;-.56,13.72,;-1.65,12.63,;-2.02,8.55,;-.68,7.78,)| | PDB
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DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648239
(US11884671, Example 16)Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@@](C)(O)CC3)c2n1 |r,wU:24.26,wD:21.22,24.27,(3.32,3.93,;3.32,5.47,;4.65,6.24,;4.65,7.78,;5.98,8.55,;5.98,10.09,;4.65,10.86,;3.32,10.09,;3.32,8.55,;1.98,7.78,;1.98,6.24,;.65,5.47,;-.68,6.24,;-2.02,5.47,;-3.35,6.24,;-3.35,7.78,;-4.5,8.81,;-5.98,8.41,;-3.87,10.22,;-4.64,11.55,;-2.34,10.06,;-1.25,11.14,;.24,10.75,;1.33,11.83,;.93,13.32,;.93,14.86,;2.47,13.32,;-.56,13.72,;-1.65,12.63,;-2.02,8.55,;-.68,7.78,)| | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648240
(US11884671, Example 17)Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@](C)(O)CC3)c2n1 |r,wU:24.27,wD:21.22,24.26,(3.32,3.93,;3.32,5.47,;4.65,6.24,;4.65,7.78,;5.98,8.55,;5.98,10.09,;4.65,10.86,;3.32,10.09,;3.32,8.55,;1.98,7.78,;1.98,6.24,;.65,5.47,;-.68,6.24,;-2.02,5.47,;-3.35,6.24,;-3.35,7.78,;-4.5,8.81,;-5.98,8.41,;-3.87,10.22,;-4.64,11.55,;-2.34,10.06,;-1.25,11.14,;.24,10.75,;1.33,11.83,;.93,13.32,;.93,14.86,;2.47,13.32,;-.56,13.72,;-1.65,12.63,;-2.02,8.55,;-.68,7.78,)| | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648243
(US11884671, Example 20)Show SMILES Cc1cc2nccnc2cc1Nc1ncc2n(C)c(=O)n(c2n1)[C@]1(C)CC[C@H](O)CC1 |r,wU:27.31,wD:23.27,(3.32,-5.24,;3.32,-3.7,;4.65,-2.93,;4.65,-1.39,;5.98,-.62,;5.98,.92,;4.65,1.69,;3.32,.92,;3.32,-.62,;1.98,-1.39,;1.98,-2.93,;.65,-3.7,;-.68,-2.93,;-2.02,-3.7,;-3.35,-2.93,;-3.35,-1.39,;-4.5,-.36,;-5.98,-.76,;-3.87,1.05,;-4.64,2.38,;-2.34,.89,;-2.02,-.62,;-.68,-1.39,;-1.25,1.97,;-2.74,2.37,;.24,1.58,;1.33,2.66,;.93,4.15,;2.02,5.24,;-.56,4.55,;-1.65,3.46,)| | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648244
(US11884671, Example 21)Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CCOC3)c2n1 |r| | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648250
(US11884671, Example 27)Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CCCOC3)c2n1 |r| | PDB
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DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599237
(CHEMBL5180090 | US11884671, Example 30)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 | PDB
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Article DOI: 10.1021/acsmedchemlett.2c00172
BindingDB Entry DOI: 10.7270/Q2MP57BC |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599240
(CHEMBL5194436 | US11884671, Example 31)Show SMILES Cc1cc2nccnc2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599237
(CHEMBL5180090 | US11884671, Example 30)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599240
(CHEMBL5194436 | US11884671, Example 31)Show SMILES Cc1cc2nccnc2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 | PDB
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Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00172
BindingDB Entry DOI: 10.7270/Q2MP57BC |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648225
(US11884671, Example 2)Show SMILES CC(=O)N1CCC(CC1)n1c2nc(Nc3cc4nccnc4cc3C)ncc2n(C)c1=O | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648234
(US11884671, Example 11)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n(C3CCC(O)CC3)c2n1 |(,-3.08,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;2.67,,;1.33,-.77,;;-1.33,-.77,;-1.33,-2.31,;-2.67,-3.08,;-4,-2.31,;-5.47,-2.79,;-5.94,-4.25,;-6.37,-1.54,;-7.91,-1.54,;-5.47,-.29,;-5.94,1.17,;-4.91,2.32,;-5.39,3.78,;-6.89,4.1,;-7.37,5.56,;-7.92,2.96,;-7.45,1.49,;-4,-.77,;-2.67,,)| | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648242
(US11884671, Example 19)Show SMILES Cc1cc2nccnc2cc1Nc1ncc2n(C)c(=O)n(C3CC[C@@](C)(O)CC3)c2n1 |r,wU:24.27,wD:24.26,(,-3.08,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;2.67,,;1.33,-.77,;;-1.33,-.77,;-1.33,-2.31,;-2.67,-3.08,;-4,-2.31,;-5.47,-2.79,;-5.94,-4.25,;-6.37,-1.54,;-7.91,-1.54,;-5.47,-.29,;-5.94,1.17,;-7.45,1.49,;-7.92,2.96,;-6.89,4.1,;-6.32,5.53,;-8.2,4.92,;-5.39,3.78,;-4.91,2.32,;-4,-.77,;-2.67,,)| | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648245
(US11884671, Example 22)Show SMILES Cc1cc2nccnc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CCOC3)c2n1 |r| | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648249
(US11884671, Example 26)Show SMILES Cc1cc2nccnc2cc1Nc1ncc2n(C)c(=O)n(C3CCCOC3)c2n1 | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM413449
(9-((1s,4s)-4-hydroxycyclohexyl)-7-methyl-2-((7-met...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n([C@@H]3CC[C@H](O)CC3)c2n1 |r,wU:20.21,23.25,(-.77,3.78,;-2.1,3.01,;-3.44,3.78,;-4.77,3.01,;-6.24,3.49,;-7.14,2.24,;-6.24,1,;-4.77,1.47,;-3.44,.7,;-2.1,1.47,;-.77,.7,;.56,1.47,;.56,3.01,;1.9,3.78,;3.23,3.01,;4.7,3.49,;5.17,4.95,;5.6,2.24,;7.14,2.24,;4.7,1,;5.09,-.49,;4.01,-1.58,;4.4,-3.07,;5.89,-3.47,;6.29,-4.95,;6.98,-2.38,;6.58,-.89,;3.23,1.47,;1.9,.7,)| Show InChI InChI=1S/C19H22N8O2/c1-11-7-16-21-10-22-26(16)9-14(11)23-18-20-8-15-17(24-18)27(19(29)25(15)2)12-3-5-13(28)6-4-12/h7-10,12-13,28H,3-6H2,1-2H3,(H,20,23,24)/t12-,13+ | PDB
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TBA
| Assay Description
The inhibitory activity of compounds against DNAPK was determined by TR-FRET measuring a fluorescent labelled peptide substrate converting to a phosp... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2V98C76 |
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM413454
((S)-7-methyl-2-((7-methyl-[1,2,4]triazolo[1,5-a]py...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n([C@H]3CCCOC3)c2n1 |r| Show InChI InChI=1S/C18H20N8O2/c1-11-6-15-20-10-21-25(15)8-13(11)22-17-19-7-14-16(23-17)26(18(27)24(14)2)12-4-3-5-28-9-12/h6-8,10,12H,3-5,9H2,1-2H3,(H,19,22,23)/t12-/m0/s1 | PDB
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| Assay Description
The inhibitory activity of compounds against DNAPK was determined by TR-FRET measuring a fluorescent labelled peptide substrate converting to a phosp... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2V98C76 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM413460
(9-cyclohexyl-7-methyl-2-((7-methyl-[1,2,4]triazolo...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n(C3CCCCC3)c2n1 Show InChI InChI=1S/C19H22N8O/c1-12-8-16-21-11-22-26(16)10-14(12)23-18-20-9-15-17(24-18)27(19(28)25(15)2)13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,20,23,24) | PDB
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| Assay Description
The inhibitory activity of compounds against DNAPK was determined by TR-FRET measuring a fluorescent labelled peptide substrate converting to a phosp... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2V98C76 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM413460
(9-cyclohexyl-7-methyl-2-((7-methyl-[1,2,4]triazolo...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n(C3CCCCC3)c2n1 Show InChI InChI=1S/C19H22N8O/c1-12-8-16-21-11-22-26(16)10-14(12)23-18-20-9-15-17(24-18)27(19(28)25(15)2)13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3,(H,20,23,24) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins fo... |
J Med Chem 63: 3461-3471 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01684
BindingDB Entry DOI: 10.7270/Q22Z18Z4 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50526936
(CHEMBL4450232)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n(C3CCC(F)(F)CC3)c2n1 Show InChI InChI=1S/C19H20F2N8O/c1-11-7-15-23-10-24-28(15)9-13(11)25-17-22-8-14-16(26-17)29(18(30)27(14)2)12-3-5-19(20,21)6-4-12/h7-10,12H,3-6H2,1-2H3,(H,22,25,26) | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins fo... |
J Med Chem 63: 3461-3471 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01684
BindingDB Entry DOI: 10.7270/Q22Z18Z4 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648259
(US11884671, Example 36)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n(C3COC3)c2n1 | PDB
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Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648233
(US11884671, Example 10 | US11884671, Example 13)Show SMILES Cc1cc2nccnc2cc1Nc1ncc2n(C)c(=O)n(C3CCC(O)CC3)c2n1 |(,-3.08,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;2.67,,;1.33,-.77,;;-1.33,-.77,;-1.33,-2.31,;-2.67,-3.08,;-4,-2.31,;-5.47,-2.79,;-5.94,-4.25,;-6.37,-1.54,;-7.91,-1.54,;-5.47,-.29,;-5.94,1.17,;-4.91,2.32,;-5.39,3.78,;-6.89,4.1,;-7.37,5.56,;-7.92,2.96,;-7.45,1.49,;-4,-.77,;-2.67,,)| | PDB
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TBA
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Citation and Details
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM413459
(9-((1s,4s)-4-hydroxy-1-methylcyclohexyl)-7-methyl-...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n(c2n1)[C@]1(C)CC[C@H](O)CC1 |r,wU:26.30,wD:22.26,(3.41,-5.24,;3.41,-3.7,;4.74,-2.93,;4.74,-1.39,;5.89,-.36,;5.26,1.05,;3.73,.89,;3.41,-.62,;2.08,-1.39,;2.08,-2.93,;.74,-3.7,;-.59,-2.93,;-1.92,-3.7,;-3.26,-2.93,;-3.26,-1.39,;-4.4,-.36,;-5.89,-.76,;-3.78,1.05,;-4.17,2.53,;-2.24,.89,;-1.92,-.62,;-.59,-1.39,;-1.15,1.97,;-2.64,2.37,;.33,1.58,;1.42,2.66,;1.02,4.15,;2.11,5.24,;-.46,4.55,;-1.55,3.46,)| Show InChI InChI=1S/C20H24N8O2/c1-12-8-16-22-11-23-27(16)10-14(12)24-18-21-9-15-17(25-18)28(19(30)26(15)3)20(2)6-4-13(29)5-7-20/h8-11,13,29H,4-7H2,1-3H3,(H,21,24,25)/t13-,20+ | PDB
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TBA
| Assay Description
The inhibitory activity of compounds against DNAPK was determined by TR-FRET measuring a fluorescent labelled peptide substrate converting to a phosp... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2V98C76 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648248
(US11884671, Example 25)Show SMILES Cc1cc2nnccc2cc1Nc1ncc2n(C)c(=O)n(C3CCCOC3)c2n1 | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM648241
(US11884671, Example 18)Show SMILES Cc1cc2nccnc2cc1Nc1ncc2n(C)c(=O)n(C3CC[C@@](C)(O)CC3)c2n1 |r,wU:24.26,wD:24.27,(,-3.08,;1.33,-2.31,;2.67,-3.08,;4,-2.31,;5.33,-3.08,;6.67,-2.31,;6.67,-.77,;5.33,,;4,-.77,;2.67,,;1.33,-.77,;;-1.33,-.77,;-1.33,-2.31,;-2.67,-3.08,;-4,-2.31,;-5.47,-2.79,;-5.94,-4.25,;-6.37,-1.54,;-7.91,-1.54,;-5.47,-.29,;-5.94,1.17,;-4.91,2.32,;-5.39,3.78,;-6.89,4.1,;-6.32,5.53,;-8.2,4.92,;-7.92,2.96,;-7.45,1.49,;-4,-.77,;-2.67,,)| | PDB
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More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM413453
(9-((1r,4r)-methoxycyclohexyl)-7-methyl-2-((7-methy...)Show SMILES CO[C@H]1CC[C@@H](CC1)n1c2nc(Nc3cn4ncnc4cc3C)ncc2n(C)c1=O |r,wU:2.1,wD:5.8,(7.49,-4.89,;5.95,-4.89,;5.55,-3.4,;4.06,-3,;3.66,-1.51,;4.75,-.43,;6.24,-.82,;6.64,-2.31,;4.35,1.06,;2.89,1.54,;1.55,.77,;.22,1.54,;-1.11,.77,;-2.45,1.54,;-3.78,.77,;-5.12,1.54,;-6.58,1.06,;-7.49,2.31,;-6.58,3.55,;-5.12,3.08,;-3.78,3.85,;-2.45,3.08,;-1.11,3.85,;.22,3.08,;1.55,3.85,;2.89,3.08,;4.35,3.55,;5.12,4.89,;5.26,2.31,;6.8,2.31,)| Show InChI InChI=1S/C20H24N8O2/c1-12-8-17-22-11-23-27(17)10-15(12)24-19-21-9-16-18(25-19)28(20(29)26(16)2)13-4-6-14(30-3)7-5-13/h8-11,13-14H,4-7H2,1-3H3,(H,21,24,25)/t13-,14- | PDB
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TBA
| Assay Description
The inhibitory activity of compounds against DNAPK was determined by TR-FRET measuring a fluorescent labelled peptide substrate converting to a phosp... |
Citation and Details
BindingDB Entry DOI: 10.7270/Q2V98C76 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50526938
(CHEMBL4553941)Show SMILES Cc1cc2nccn2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@H](O)CC3)c2n1 |r,wU:23.25,wD:20.21,(64.98,-58.36,;64.99,-56.83,;66.33,-56.06,;66.33,-54.51,;67.47,-53.48,;66.84,-52.07,;65.31,-52.23,;64.99,-53.74,;63.66,-54.51,;63.66,-56.05,;62.32,-56.81,;60.99,-56.04,;59.67,-56.81,;58.33,-56.05,;58.33,-54.5,;57.18,-53.47,;55.68,-53.79,;57.81,-52.06,;57.04,-50.72,;59.34,-52.22,;60.36,-51.07,;61.86,-51.39,;62.89,-50.25,;62.42,-48.79,;63.45,-47.65,;60.91,-48.47,;59.88,-49.61,;59.66,-53.73,;61,-54.5,)| Show InChI InChI=1S/C20H23N7O2/c1-12-9-17-21-7-8-26(17)11-15(12)23-19-22-10-16-18(24-19)27(20(29)25(16)2)13-3-5-14(28)6-4-13/h7-11,13-14,28H,3-6H2,1-2H3,(H,22,23,24)/t13-,14- | PDB
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AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of human HeLa cell-derived full length DNA-PK catalytic subunit using fluorescein-EPPLSQEAFADLWKK as substrate preincubated for 30 mins fo... |
J Med Chem 63: 3461-3471 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01684
BindingDB Entry DOI: 10.7270/Q22Z18Z4 |
More data for this
Ligand-Target Pair | |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50263148
(CHEMBL476578 | N-((R)-1-(4-(5-fluoro-4-(1-isopropy...)Show SMILES CC(C)n1c(C)ncc1-c1nc(Nc2ccc(cc2)N2CC[C@H](C2)NC(C)=O)ncc1F |r| Show InChI InChI=1S/C23H28FN7O/c1-14(2)31-15(3)25-12-21(31)22-20(24)11-26-23(29-22)28-17-5-7-19(8-6-17)30-10-9-18(13-30)27-16(4)32/h5-8,11-12,14,18H,9-10,13H2,1-4H3,(H,27,32)(H,26,28,29)/t18-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
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| Article
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| n/a | n/a | >0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca Pharmaceuticals
Curated by ChEMBL
| Assay Description
Inhibition of CDK2/Cyclin E (unknown origin) |
Bioorg Med Chem Lett 18: 4442-6 (2008)
Article DOI: 10.1016/j.bmcl.2008.06.027
BindingDB Entry DOI: 10.7270/Q24749PG |
More data for this
Ligand-Target Pair | |
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