Found 43 hits of ki data for polymerid = 4392,9136 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50156495
(8-(dibenzo[b,d]thiophen-4-yl)-2-morpholino-4H-chro...)Show SMILES O=c1cc(oc2c(cccc12)-c1cccc2c3ccccc3sc12)N1CCOCC1 Show InChI InChI=1S/C25H19NO3S/c27-21-15-23(26-11-13-28-14-12-26)29-24-17(6-3-9-20(21)24)19-8-4-7-18-16-5-1-2-10-22(16)30-25(18)19/h1-10,15H,11-14H2 | PDB
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| 0.650 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
School of Natural Sciences--Chemistry
Curated by ChEMBL
| Assay Description
Inhibitory activity against DNA-dependent protein kinase receptor |
J Med Chem 48: 7829-46 (2005)
Article DOI: 10.1021/jm050444b
BindingDB Entry DOI: 10.7270/Q2Z31Z60 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
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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| 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)) | BDBM50571473
(CHEMBL4856420 | US11685734, Example 39)Show SMILES [H][C@@]12C[C@]1([H])[C@H](Cc1ccccc1)N(C2)c1cc(cc(=O)[nH]1)N1CCO[C@H](C)C1 |r| | PDB
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| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of DNA-PK isolated from human HeLa nuclear extract using full length His-tagged p53 as substrate measured after 75 mins in presence of ATP... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00114
BindingDB Entry DOI: 10.7270/Q2F76HB1 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50594892
(CHEMBL5192303)Show SMILES Fc1cnc(N[C@H]2CC[C@H](CC2)Oc2cc(cc3nccnc23)N2CCOCC2)[nH]c1=O |r,wU:9.12,6.5,(-4.67,-5.78,;-4.67,-4.24,;-5.99,-3.48,;-6,-1.94,;-4.66,-1.17,;-4.66,.37,;-3.33,1.14,;-3.33,2.68,;-2,3.45,;-.66,2.68,;-.66,1.14,;-2,.37,;.67,3.45,;2,2.68,;2.02,1.15,;3.36,.39,;4.68,1.17,;4.68,2.7,;6,3.47,;6,5.01,;4.67,5.78,;3.34,5.01,;3.34,3.47,;3.36,-1.15,;4.69,-1.92,;4.69,-3.46,;3.36,-4.23,;2.02,-3.46,;2.02,-1.92,;-3.33,-1.94,;-3.33,-3.47,;-2,-4.24,)| | PDB
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| <100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114109
BindingDB Entry DOI: 10.7270/Q2XK8KKJ |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50594891
(CHEMBL5171087)Show SMILES C[C@@H]1CN(CCO1)c1cc(O[C@@H]2CC[C@@H](CC2)Nc2ncccn2)c2nccnc2c1 |r,wU:11.11,14.18,1.0,(6.01,-5,;4.68,-4.23,;4.68,-2.69,;3.35,-1.92,;2.01,-2.69,;2.01,-4.23,;3.35,-5,;3.35,-.38,;2.01,.38,;1.99,1.91,;.66,2.68,;-.67,1.91,;-2.01,2.68,;-3.34,1.91,;-3.34,.37,;-2.01,-.4,;-.67,.37,;-4.67,-.4,;-4.67,-1.94,;-3.34,-2.71,;-3.34,-4.24,;-4.68,-5.01,;-6,-4.25,;-6.01,-2.71,;3.33,2.7,;3.33,4.24,;4.66,5.01,;5.99,4.24,;5.99,2.7,;4.67,1.93,;4.67,.4,)| | PDB
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| <100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1016/j.ejmech.2022.114109
BindingDB Entry DOI: 10.7270/Q2XK8KKJ |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50571476
(CHEMBL4852400 | US11685734, Example 215)Show SMILES C[C@@H]1CCN([C@H]1Cc1ccccc1)c1nc(cc(=O)[nH]1)N1CCOCC1 |r| | PDB
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| 110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of DNA-PK isolated from human HeLa nuclear extract using full length His-tagged p53 as substrate measured after 75 mins in presence of ATP... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00114
BindingDB Entry DOI: 10.7270/Q2F76HB1 |
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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| 120 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University
Curated by ChEMBL
| Assay Description
Binding affinity for DNA dependent protein kinase isolated from HeLa cells; Range is 20-120 |
J Med Chem 48: 569-85 (2005)
Article DOI: 10.1021/jm049526a
BindingDB Entry DOI: 10.7270/Q2BK1BV9 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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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| 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)) | BDBM50571459
(CHEMBL4872830)Show SMILES O=c1cc(cc([nH]1)N1CCCCC[C@@H]1Cc1ccccc1)N1CCOCC1 |r| | PDB
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| 160 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of DNA-PK isolated from human HeLa nuclear extract using full length His-tagged p53 as substrate measured after 75 mins in presence of ATP... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00114
BindingDB Entry DOI: 10.7270/Q2F76HB1 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50571464
(CHEMBL4874640 | US11685734, Example 43)Show SMILES [H][C@]12C[C@@]1([H])[C@H](Cc1ccccc1)N(C2)c1cc(cc(=O)[nH]1)N1CCOCC1 |r| | PDB
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| 180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of DNA-PK isolated from human HeLa nuclear extract using full length His-tagged p53 as substrate measured after 75 mins in presence of ATP... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00114
BindingDB Entry DOI: 10.7270/Q2F76HB1 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50274538
(CHEMBL4126773)Show SMILES COc1cc(cnc1OC)-c1ccc2C(=O)N([C@H](C)c2n1)c1cnn(CC(F)(F)F)c1 |r| Show InChI InChI=1S/C20H18F3N5O3/c1-11-17-14(19(29)28(11)13-8-25-27(9-13)10-20(21,22)23)4-5-15(26-17)12-6-16(30-2)18(31-3)24-7-12/h4-9,11H,10H2,1-3H3/t11-/m1/s1 | PDB
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| 260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of DNA-PK (unknown origin) using EPPLSQEAFADLWKKK as substrate after 15 mins in presence of [33P-ATP] by radiometric method |
J Med Chem 61: 5245-5256 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00085
BindingDB Entry DOI: 10.7270/Q2V98BK8 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50513172
(CHEMBL4467848)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(cc1)[C@H](C)N |r| Show InChI InChI=1S/C24H25N5O3S/c1-14(2)33(30,31)19-10-8-18(9-11-19)21-13-27-24(26)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)15(3)25/h4-15H,25H2,1-3H3,(H2,26,27)/t15-/m0/s1 | PDB
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| 785 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50093352
(CHEMBL3586678)Show SMILES COc1cncc(n1)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1 Show InChI InChI=1S/C19H22F2N8O2S/c1-31-17-7-22-6-16(26-17)29-5-3-13-14(9-29)32-19(25-13)27-18(30)23-4-2-12-8-28(11-24-12)10-15(20)21/h6-8,11,15H,2-5,9-10H2,1H3,(H2,23,25,27,30) | PDB
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| 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of DNAPK (unknown origin) using ATP and PPLSQEAFADLWKKK substrate by radiometric peptide assay |
J Med Chem 58: 5684-8 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50513180
(CHEMBL4593939)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1nc(no1)-c1ccccc1 Show InChI InChI=1S/C21H19N5O3S/c1-13(2)30(27,28)16-10-8-14(9-11-16)17-12-23-19(22)18(24-17)21-25-20(26-29-21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,22,23) | PDB
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| >1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50513173
(CHEMBL4566104)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(cc1)[C@@H](C)N |r| Show InChI InChI=1S/C24H25N5O3S/c1-14(2)33(30,31)19-10-8-18(9-11-19)21-13-27-24(26)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)15(3)25/h4-15H,25H2,1-3H3,(H2,26,27)/t15-/m1/s1 | PDB
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| 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50513176
(CHEMBL4448538)Show SMILES CNCc1ccc(-c2cc(on2)-c2nc(cnc2N)-c2ccc(cc2)S(=O)(=O)C(C)C)c(Cl)c1 Show InChI InChI=1S/C24H24ClN5O3S/c1-14(2)34(31,32)17-7-5-16(6-8-17)21-13-28-24(26)23(29-21)22-11-20(30-33-22)18-9-4-15(12-27-3)10-19(18)25/h4-11,13-14,27H,12H2,1-3H3,(H2,26,28) | PDB
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| 2.61E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50341747
(3-amino-6-(4-(isopropylsulfonyl)phenyl)-N-phenylpy...)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C(=O)Nc1ccccc1 Show InChI InChI=1S/C20H20N4O3S/c1-13(2)28(26,27)16-10-8-14(9-11-16)17-12-22-19(21)18(24-17)20(25)23-15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,21,22)(H,23,25) | PDB
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| 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50549837
(CHEMBL4759283)Show SMILES COc1cc(cnc1OC)C#Cc1sc(NC(=O)NCCOCC2CC2)nc1C | PDB
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| 2.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of DNA-PK (unknown origin) |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00573
BindingDB Entry DOI: 10.7270/Q2HD8081 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM420857
(US10479784, Compound IIA-10 | US10961232, Compound...)Show SMILES CCNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C Show InChI InChI=1S/C25H27N5O3S/c1-4-27-14-17-5-7-18(8-6-17)21-13-23(33-30-21)24-25(26)28-15-22(29-24)19-9-11-20(12-10-19)34(31,32)16(2)3/h5-13,15-16,27H,4,14H2,1-3H3,(H2,26,28) | PDB
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| 3.35E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50549828
(CHEMBL4795990)Show SMILES Cc1nc(NC(=O)NCCc2cn(CC(F)F)cn2)sc1C#Cc1cccnc1 | PDB
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| 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of DNA-PK (unknown origin) |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00573
BindingDB Entry DOI: 10.7270/Q2HD8081 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50549855
(CHEMBL4756664)Show SMILES C[C@@H](CNC(=O)Nc1nc(C)c(s1)C#Cc1cnc(C)c(C)c1)OCC1CC1 |r| | PDB
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| 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of DNA-PK (unknown origin) |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00573
BindingDB Entry DOI: 10.7270/Q2HD8081 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50513181
(CHEMBL4440048)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccccc1 Show InChI InChI=1S/C22H20N4O3S/c1-14(2)30(27,28)17-10-8-16(9-11-17)19-13-24-22(23)21(25-19)20-12-18(26-29-20)15-6-4-3-5-7-15/h3-14H,1-2H3,(H2,23,24) | PDB
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| >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM132734
(US8846917, I-1)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cn(nn1)-c1ccccc1 Show InChI InChI=1S/C21H20N6O2S/c1-14(2)30(28,29)17-10-8-15(9-11-17)18-12-23-21(22)20(24-18)19-13-27(26-25-19)16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,22,23) | PDB
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| >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50513182
(CHEMBL4473876)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cnc(o1)-c1ccccc1 Show InChI InChI=1S/C22H20N4O3S/c1-14(2)30(27,28)17-10-8-15(9-11-17)18-12-24-21(23)20(26-18)19-13-25-22(29-19)16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,23,24) | PDB
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Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM420860
(US10479784, Compound IIA-13 | US10961232, Compound...)Show SMILES CNCc1ccc(cc1Cl)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C Show InChI InChI=1S/C24H24ClN5O3S/c1-14(2)34(31,32)18-8-6-15(7-9-18)21-13-28-24(26)23(29-21)22-11-20(30-33-22)16-4-5-17(12-27-3)19(25)10-16/h4-11,13-14,27H,12H2,1-3H3,(H2,26,28) | PDB
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| >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50437436
(CHEMBL2409216 | US8841450, I-1)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)C1CC(=NO1)c1ccccc1 |c:23| Show InChI InChI=1S/C22H22N4O3S/c1-14(2)30(27,28)17-10-8-16(9-11-17)19-13-24-22(23)21(25-19)20-12-18(26-29-20)15-6-4-3-5-7-15/h3-11,13-14,20H,12H2,1-2H3,(H2,23,24) | PDB
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| >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50513175
(CHEMBL4530813)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(on1)-c1ccccc1 Show InChI InChI=1S/C22H20N4O3S/c1-14(2)30(27,28)17-10-8-15(9-11-17)19-13-24-22(23)21(25-19)18-12-20(29-26-18)16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,23,24) | PDB
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| >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50513174
(CHEMBL4445532)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1noc(n1)-c1ccccc1 Show InChI InChI=1S/C21H19N5O3S/c1-13(2)30(27,28)16-10-8-14(9-11-16)17-12-23-19(22)18(24-17)20-25-21(29-26-20)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,22,23) | PDB
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| 4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50513178
(CHEMBL4434665)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1nnc(s1)-c1ccccc1 Show InChI InChI=1S/C21H19N5O2S2/c1-13(2)30(27,28)16-10-8-14(9-11-16)17-12-23-19(22)18(24-17)21-26-25-20(29-21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,22,23) | PDB
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| >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM420852
(US10479784, Compound IIA-5 | US10961232, Compound ...)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CN)cc1 Show InChI InChI=1S/C23H23N5O3S/c1-14(2)32(29,30)18-9-7-17(8-10-18)20-13-26-23(25)22(27-20)21-11-19(28-31-21)16-5-3-15(12-24)4-6-16/h3-11,13-14H,12,24H2,1-2H3,(H2,25,26) | PDB
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| >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM350085
(3-[3-[4-[dideuterio(methylamino)methyl]phenyl]isox...)Show SMILES CNCc1ccc(cc1)-c1cc(on1)-c1nc(cnc1N)-c1ccc(cc1)S(=O)(=O)C(C)C Show InChI InChI=1S/C24H25N5O3S/c1-15(2)33(30,31)19-10-8-18(9-11-19)21-14-27-24(25)23(28-21)22-12-20(29-32-22)17-6-4-16(5-7-17)13-26-3/h4-12,14-15,26H,13H2,1-3H3,(H2,25,27) | PDB
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| >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50513177
(CHEMBL4444602)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1cc(no1)-c1ccc(CNC2CCOCC2)cc1 Show InChI InChI=1S/C28H31N5O4S/c1-18(2)38(34,35)23-9-7-21(8-10-23)25-17-31-28(29)27(32-25)26-15-24(33-37-26)20-5-3-19(4-6-20)16-30-22-11-13-36-14-12-22/h3-10,15,17-18,22,30H,11-14,16H2,1-2H3,(H2,29,31) | PDB
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| >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50513179
(CHEMBL4558884)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1ncc(o1)-c1ccccc1 Show InChI InChI=1S/C22H20N4O3S/c1-14(2)30(27,28)17-10-8-15(9-11-17)18-12-24-21(23)20(26-18)22-25-13-19(29-22)16-6-4-3-5-7-16/h3-14H,1-2H3,(H2,23,24) | PDB
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| >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50093351
(CHEMBL3585362)Show SMILES COc1cc(cnc1Cl)N1CCc2nc(NC(=O)NCCc3cn(CC(F)F)cn3)sc2C1 Show InChI InChI=1S/C20H22ClF2N7O2S/c1-32-15-6-13(7-25-18(15)21)30-5-3-14-16(9-30)33-20(27-14)28-19(31)24-4-2-12-8-29(11-26-12)10-17(22)23/h6-8,11,17H,2-5,9-10H2,1H3,(H2,24,27,28,31) | PDB
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| >4.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc.
Curated by ChEMBL
| Assay Description
Inhibition of DNAPK (unknown origin) using ATP and PPLSQEAFADLWKKK substrate by radiometric peptide assay |
J Med Chem 58: 5684-8 (2015)
Article DOI: 10.1021/acs.jmedchem.5b00498
BindingDB Entry DOI: 10.7270/Q2Z89F53 |
More data for this
Ligand-Target Pair | |
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 |
University of Newcastle
Curated by ChEMBL
| Assay Description
Affinity for DNA-dependent protein kinase(DNA-PK) from HeLa cell extract |
Bioorg Med Chem Lett 13: 3083-6 (2003)
BindingDB Entry DOI: 10.7270/Q2WS8SP4 |
More data for this
Ligand-Target Pair | |
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 |
Newcastle University
Curated by ChEMBL
| Assay Description
Competitive inhibition of DNA-PK (unknown origin) in the presence of ATP |
J Med Chem 56: 6386-401 (2013)
Article DOI: 10.1021/jm400915j
BindingDB Entry DOI: 10.7270/Q2RF5WFD |
More data for this
Ligand-Target Pair | |
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)) | BDBM50549854
(CHEMBL4784202)Show SMILES C[C@@H](CNC(=O)Nc1nc(C)c(s1)C#Cc1cncc(C)c1)OCC1CC1 |r| | PDB
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| >7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of DNA-PK (unknown origin) |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00573
BindingDB Entry DOI: 10.7270/Q2HD8081 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50549846
(CHEMBL4764646) | PDB
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| >7.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of DNA-PK (unknown origin) |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.0c00573
BindingDB Entry DOI: 10.7270/Q2HD8081 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM420609
(US10479784, Compound IA-116 | US10961232, Compound...)Show SMILES CC(C)S(=O)(=O)c1ccc(cc1)-c1cnc(N)c(n1)-c1nnc(o1)-c1ccccc1 Show InChI InChI=1S/C21H19N5O3S/c1-13(2)30(27,28)16-10-8-14(9-11-16)17-12-23-19(22)18(24-17)21-26-25-20(29-21)15-6-4-3-5-7-15/h3-13H,1-2H3,(H2,22,23) | PDB
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| Article
PubMed
| 8.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals (Europe) Ltd.
Curated by ChEMBL
| Assay Description
Inhibition of purified recombinant human full-length DNA-PK using EPPLSQEAFADLWKKK peptide as substrate measured after 2 hrs in presence of [gamma-33... |
J Med Chem 62: 5547-5561 (2019)
Article DOI: 10.1021/acs.jmedchem.9b00426
BindingDB Entry DOI: 10.7270/Q2BZ69C9 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50463483
(CHEMBL4245242)Show SMILES O=C(Cc1cccc(OCCCC2CCNCC2)c1)Nc1nc(cs1)-c1c[nH]c2ncccc12 Show InChI InChI=1S/C26H29N5O2S/c32-24(31-26-30-23(17-34-26)22-16-29-25-21(22)7-2-10-28-25)15-19-4-1-6-20(14-19)33-13-3-5-18-8-11-27-12-9-18/h1-2,4,6-7,10,14,16-18,27H,3,5,8-9,11-13,15H2,(H,28,29)(H,30,31,32) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of DNAPK (unknown origin) |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50463479
(CHEMBL4249925)Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2c[nH]c3ncccc23)c1 Show InChI InChI=1S/C19H17N5O3S2/c1-29(26,27)24-13-5-2-4-12(8-13)9-17(25)23-19-22-16(11-28-19)15-10-21-18-14(15)6-3-7-20-18/h2-8,10-11,24H,9H2,1H3,(H,20,21)(H,22,23,25) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of DNAPK (unknown origin) |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50463484
(CHEMBL4248525)Show SMILES CN1CCN(CCCOc2cccc(CC(=O)Nc3nc(cs3)-c3c[nH]c4ncccc34)c2)CC1 Show InChI InChI=1S/C26H30N6O2S/c1-31-10-12-32(13-11-31)9-4-14-34-20-6-2-5-19(15-20)16-24(33)30-26-29-23(18-35-26)22-17-28-25-21(22)7-3-8-27-25/h2-3,5-8,15,17-18H,4,9-14,16H2,1H3,(H,27,28)(H,29,30,33) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of DNAPK (unknown origin) |
Bioorg Med Chem Lett 28: 2622-2626 (2018)
Article DOI: 10.1016/j.bmcl.2018.06.040
BindingDB Entry DOI: 10.7270/Q2ZC85HX |
More data for this
Ligand-Target Pair | |
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