Found 666 hits with Last Name = 'schimpl' and Initial = 'm' 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)) | 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
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| UniChem
| Article
PubMed
| n/a | n/a | 0.0794 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50599239
(CHEMBL5184141 | US11884671, Example 32)Show SMILES Cc1cc2ncncc2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
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
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <0.100 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50599237
(CHEMBL5180090 | US11884671, Example 30)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.120 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50599240
(CHEMBL5194436 | US11884671, Example 31)Show SMILES Cc1cc2nccnc2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.130 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | 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
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| UniChem
| Article
PubMed
| n/a | n/a | 0.158 | n/a | n/a | n/a | n/a | n/a | n/a |
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
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | 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
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.251 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM413456
(9-((1r,4r)-4-hydroxy-4-methylcyclohexyl)-7-methyl-...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@](C)(O)CC3)c2n1 |r,wU:20.21,23.25,wD:23.26,(3.5,1.28,;3.5,2.82,;4.83,3.59,;4.83,5.13,;5.97,6.16,;5.35,7.57,;3.82,7.41,;3.5,5.9,;2.16,5.13,;2.16,3.59,;.83,2.82,;-.51,3.59,;-1.84,2.82,;-3.17,3.59,;-3.17,5.13,;-4.32,6.16,;-5.8,5.76,;-3.69,7.57,;-4.46,8.9,;-2.16,7.41,;-1.07,8.5,;-1.47,9.99,;-.38,11.07,;1.11,10.68,;2.59,11.07,;1.11,12.22,;1.51,9.19,;.42,8.1,;-1.84,5.9,;-.51,5.13,)| 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(29)26(15)3)13-4-6-20(2,30)7-5-13/h8-11,13,30H,4-7H2,1-3H3,(H,21,24,25)/t13-,20- | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| UniChem
| Article
PubMed
| n/a | n/a | 0.316 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50526928
(CHEMBL4555040)Show SMILES COc1ccc(Nc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1 |r,wU:19.19,wD:16.15,(18.33,-22.45,;16.99,-21.68,;15.66,-22.46,;14.32,-21.69,;12.99,-22.47,;12.99,-24.01,;11.65,-24.78,;10.33,-24.01,;9,-24.78,;7.67,-24.02,;7.66,-22.47,;6.52,-21.43,;5.02,-21.75,;7.14,-20.03,;6.38,-18.69,;8.67,-20.19,;9.69,-19.04,;11.19,-19.36,;12.22,-18.22,;11.75,-16.76,;12.78,-15.63,;10.25,-16.44,;9.21,-17.58,;9,-21.69,;10.34,-22.47,;14.33,-24.78,;14.33,-26.32,;15.67,-24.01,)| Show InChI InChI=1S/C20H25N5O3/c1-12-10-15(28-3)8-9-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-4-6-14(26)7-5-13/h8-11,13-14,26H,4-7H2,1-3H3,(H,21,22,23)/t13-,14- | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 0.316 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50599247
(CHEMBL5197250)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CCN(C3)C3COC3)c2n1 |r| | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.370 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50526932
(CHEMBL4474647)Show SMILES Cc1cc2nccn2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 Show InChI InChI=1S/C19H21N7O2/c1-12-9-16-20-5-6-25(16)11-14(12)22-18-21-10-15-17(23-18)26(19(27)24(15)2)13-3-7-28-8-4-13/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,21,22,23) | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.398 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM413457
(9-((1s,4s)-4-hydroxy-4-methylcyclohexyl)-7-methyl-...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n([C@H]3CC[C@@](C)(O)CC3)c2n1 |r,wU:20.21,23.26,wD:23.25,(3.5,1.28,;3.5,2.82,;4.83,3.59,;4.83,5.13,;5.97,6.16,;5.35,7.57,;3.82,7.41,;3.5,5.9,;2.16,5.13,;2.16,3.59,;.83,2.82,;-.51,3.59,;-1.84,2.82,;-3.17,3.59,;-3.17,5.13,;-4.32,6.16,;-5.8,5.76,;-3.69,7.57,;-4.46,8.9,;-2.16,7.41,;-1.07,8.5,;-1.47,9.99,;-.38,11.07,;1.11,10.68,;1.11,12.22,;2.59,11.07,;1.51,9.19,;.42,8.1,;-1.84,5.9,;-.51,5.13,)| 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(29)26(15)3)13-4-6-20(2,30)7-5-13/h8-11,13,30H,4-7H2,1-3H3,(H,21,24,25)/t13-,20+ | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| UniChem
| Article
PubMed
| n/a | n/a | 0.398 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50599234
(CHEMBL5170489 | US11884671, Example 52)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n([C@@H]3CNC[C@H]3F)c2n1 |r| | PDB
KEGG
UniProtKB/SwissProt
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antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 0.510 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM413450
(7-methyl-2-((7-methyl-[1,2,4]triazolo[1,5-a]pyridi...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 Show InChI InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23) | PDB
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MCE
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00172
BindingDB Entry DOI: 10.7270/Q2MP57BC |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM413450
(7-methyl-2-((7-methyl-[1,2,4]triazolo[1,5-a]pyridi...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 Show InChI InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23) | PDB
KEGG
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MCE
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
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 |
3D Structure (crystal) |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM413450
(7-methyl-2-((7-methyl-[1,2,4]triazolo[1,5-a]pyridi...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 Show InChI InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23) | PDB
KEGG
UniProtKB/SwissProt
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| Purchase
MCE
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.631 | n/a | n/a | n/a | n/a | n/a | n/a |
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 |
3D Structure (crystal) |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599248
(CHEMBL5179972)Show SMILES CN1C[C@@H](F)[C@@H](C1)n1c2nc(Nc3cc4cccnc4cc3C)ncc2n(C)c1=O |r| | PDB
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.640 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50599243
(CHEMBL5192430 | US11884671, Example 37)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n(C3CCNCC3)c2n1 | PDB
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UniChem
| Article
PubMed
| n/a | n/a | 0.690 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50599242
(CHEMBL5196848 | US11884671, Example 45)Show SMILES CN1CCC(CC1)n1c2nc(Nc3cc4nccnc4cc3C)ncc2n(C)c1=O | PDB
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| n/a | n/a | 0.690 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM413450
(7-methyl-2-((7-methyl-[1,2,4]triazolo[1,5-a]pyridi...)Show SMILES Cc1cc2ncnn2cc1Nc1ncc2n(C)c(=O)n(C3CCOCC3)c2n1 Show InChI InChI=1S/C18H20N8O2/c1-11-7-15-20-10-21-25(15)9-13(11)22-17-19-8-14-16(23-17)26(18(27)24(14)2)12-3-5-28-6-4-12/h7-10,12H,3-6H2,1-2H3,(H,19,22,23) | PDB
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UniChem
| PDB
Article
PubMed
| n/a | n/a | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
AstraZeneca
Curated by ChEMBL
| Assay Description
Inhibition of AlexaFluor-labeled tracer 236 binding to human untagged DNA-PK expressed in baculovirus expression system measured after 60 mins by Lan... |
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 |
3D Structure (crystal) |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599245
(CHEMBL5191577)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n([C@H]3CCN(CCO)C3)c2n1 |r| | PDB
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| n/a | n/a | 0.75 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00172
BindingDB Entry DOI: 10.7270/Q2MP57BC |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Mer
(Homo sapiens (Human)) | BDBM50563635
(CHEMBL4777640)Show SMILES COc1cc2c(Nc3cnc(OCCCC4CCCC4)nc3)ncnc2cc1OCCCN1CCCCC1 | PDB
MMDB
Reactome pathway
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 0.794 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599251
(CHEMBL5198414 | US11884671, Example 42)Show SMILES CN1CC[C@@H](C1)n1c2nc(Nc3cc4cccnc4cc3C)ncc2n(C)c1=O |r| | PDB
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| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00172
BindingDB Entry DOI: 10.7270/Q2MP57BC |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Mer
(Homo sapiens (Human)) | BDBM50573136
(CHEMBL4875486)Show SMILES CN(Cc1ccc2nccn2c1)c1nnc(o1)-c1ccc(cc1C)-c1c(C)nn(C)c1C#N | PDB
MMDB
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UniChem
| PDB
Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of MER (unknown origin) by LC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00920
BindingDB Entry DOI: 10.7270/Q2S18686 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase Mer
(Homo sapiens (Human)) | BDBM50172077
(CHEMBL3810063)Show SMILES Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C Show InChI InChI=1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39) | PDB
MMDB
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MCE
PC cid
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Similars
| PDB
Article
PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599250
(CHEMBL5178837)Show SMILES Cc1cc2ncccc2cc1Nc1ncc2n(C)c(=O)n([C@@H]3CNC[C@@H]3F)c2n1 |r| | PDB
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| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50599246
(CHEMBL5204870)Show SMILES COCCN1CC[C@@H](C1)n1c2nc(Nc3cc4cccnc4cc3C)ncc2n(C)c1=O |r| | PDB
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| n/a | n/a | 1.70 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50526941
(CHEMBL4459057)Show SMILES COc1ccc(Nc2ncc3[nH]c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c(C)c1 |r,wU:18.18,wD:15.14,(42.18,-22.41,;40.84,-21.64,;39.51,-22.42,;38.17,-21.65,;36.84,-22.42,;36.84,-23.97,;35.5,-24.73,;34.17,-23.97,;32.85,-24.73,;31.52,-23.97,;31.51,-22.42,;30.37,-21.39,;30.99,-19.99,;30.22,-18.65,;32.52,-20.15,;33.54,-19.01,;35.04,-19.33,;36.06,-18.19,;35.59,-16.73,;36.62,-15.59,;34.09,-16.41,;33.06,-17.55,;32.84,-21.65,;34.18,-22.43,;38.17,-24.74,;38.17,-26.28,;39.51,-23.97,)| Show InChI InChI=1S/C19H23N5O3/c1-11-9-14(27-2)7-8-15(11)21-18-20-10-16-17(23-18)24(19(26)22-16)12-3-5-13(25)6-4-12/h7-10,12-13,25H,3-6H2,1-2H3,(H,22,26)(H,20,21,23)/t12-,13- | PDB
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| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
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 | |
Tyrosine-protein kinase Mer
(Homo sapiens (Human)) | BDBM50573135
(CHEMBL4873217)Show SMILES CN(Cc1ccc2nccn2c1)c1nnc(o1)-c1ccc(cc1C)-c1cnn(C)c1C | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
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UniChem
| PDB
Article
PubMed
| n/a | n/a | 2 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of MER (unknown origin) by LC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00920
BindingDB Entry DOI: 10.7270/Q2S18686 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50526933
(CHEMBL4438672)Show SMILES COc1ccc(Nc2ncc3n(C)c(=O)n(C4CCCCC4)c3n2)c(C)c1 Show InChI InChI=1S/C20H25N5O2/c1-13-11-15(27-3)9-10-16(13)22-19-21-12-17-18(23-19)25(20(26)24(17)2)14-7-5-4-6-8-14/h9-12,14H,4-8H2,1-3H3,(H,21,22,23) | PDB
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| Article
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| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
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 | |
Tyrosine-protein kinase Mer
(Homo sapiens (Human)) | BDBM50573128
(CHEMBL4865752)Show SMILES CN(Cc1ccc2nccn2c1)c1nnc(o1)-c1ccc(cc1Cl)-c1c(C)nn(C)c1C | PDB
MMDB
Reactome pathway
KEGG
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of MER (unknown origin) by LC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00920
BindingDB Entry DOI: 10.7270/Q2S18686 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50599244
(CHEMBL5182028 | US11884671, Example 41)Show SMILES CN1CC[C@H](C1)n1c2nc(Nc3cc4cccnc4cc3C)ncc2n(C)c1=O |r| | PDB
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| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50599249
(CHEMBL5182752)Show SMILES CN1C[C@H](F)[C@@H](C1)n1c2nc(Nc3cc4cccnc4cc3C)ncc2n(C)c1=O |r| | PDB
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| n/a | n/a | 2.70 | n/a | n/a | n/a | n/a | n/a | n/a |
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)) | BDBM50599236
(CHEMBL5186637 | US11884671, Example 44)Show SMILES CN1CCC(CC1)n1c2nc(Nc3cc4cccnc4cc3C)ncc2n(C)c1=O | PDB
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| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00172
BindingDB Entry DOI: 10.7270/Q2MP57BC |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM553937
(US11325906, Example 1)Show SMILES CCc1cc2cnc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
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| Article
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM553940
(US11325906, Example 4)Show SMILES CCc1cc2ncc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
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MCE
PC cid
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UniChem
| Article
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase receptor UFO
(Homo sapiens (Human)) | BDBM50172077
(CHEMBL3810063)Show SMILES Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C Show InChI InChI=1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39) | PDB
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Similars
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC |
More data for this
Ligand-Target Pair | |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM50563640
(CHEMBL4746916)Show SMILES FC(F)(F)c1cc(NC(=O)Nc2ccc(Oc3cc(NC(=O)C4CC4)ncn3)cc2)ccc1CN1CCn2ccnc2C1 | PDB
NCI pathway
Reactome pathway
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| PC cid
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PDB
UniChem
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of His6/TEV fused-GST-tagged Flt3 (unknown origin) (H564 to S993 residues) using Axltide (CKKSRGDYMTMQJ-acid) peptide as substrate preincu... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC |
More data for this
Ligand-Target Pair | |
Tyrosine-protein kinase Mer
(Homo sapiens (Human)) | BDBM50573130
(CHEMBL4855381)Show SMILES CN(Cc1ccc2nccn2c1)c1nnc(o1)-c1ccc(cc1C)-c1c(C)nn(C)c1C | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of MER (unknown origin) by LC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00920
BindingDB Entry DOI: 10.7270/Q2S18686 |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50526931
(CHEMBL4474502)Show SMILES COc1ccc(C)c(Nc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)c1 |r,wU:21.21,wD:18.17,(65.59,-35.67,;64.26,-36.43,;64.26,-37.97,;65.61,-38.75,;65.6,-40.29,;64.26,-41.06,;64.25,-42.6,;62.93,-40.28,;61.59,-41.05,;60.26,-40.28,;58.93,-41.04,;57.6,-40.28,;57.59,-38.73,;56.44,-37.69,;54.94,-38.01,;57.07,-36.28,;56.3,-34.94,;58.6,-36.44,;59.63,-35.29,;61.13,-35.61,;62.16,-34.48,;61.69,-33.01,;62.72,-31.87,;60.18,-32.69,;59.15,-33.83,;58.93,-37.95,;60.27,-38.73,;62.93,-38.74,)| Show InChI InChI=1S/C20H25N5O3/c1-12-4-9-15(28-3)10-16(12)22-19-21-11-17-18(23-19)25(20(27)24(17)2)13-5-7-14(26)8-6-13/h4,9-11,13-14,26H,5-8H2,1-3H3,(H,21,22,23)/t13-,14- | PDB
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| n/a | n/a | 3.20 | n/a | n/a | n/a | n/a | n/a | n/a |
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 | |
Tyrosine-protein kinase receptor UFO
(Homo sapiens (Human)) | BDBM50563644
(CHEMBL4782810)Show SMILES CNC(=O)c1sc(nc1C(F)(F)F)N1CC2CC1(CNC(=O)c1c[nH]c3ncc(C)cc13)C2 |(45.05,-5.8,;43.51,-5.8,;42.74,-7.13,;43.5,-8.46,;41.2,-7.12,;40.3,-5.87,;38.82,-6.34,;38.82,-7.88,;40.29,-8.36,;40.75,-9.82,;42.29,-9.82,;41.52,-11.16,;39.72,-10.97,;37.58,-5.43,;37.59,-3.89,;36.13,-3.41,;35.22,-4.66,;36.12,-5.9,;35.64,-7.37,;34.13,-7.68,;33.1,-6.53,;33.58,-5.07,;31.6,-6.85,;30.97,-8.24,;29.44,-8.08,;29.13,-6.58,;27.79,-5.81,;27.79,-4.27,;29.12,-3.5,;29.11,-1.96,;30.45,-4.26,;30.46,-5.81,;36.52,-4.89,)| | PDB
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antibodypedia
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UniChem
| Article
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601780
(CHEMBL5202060)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3ccc(nn3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM50601781
(CHEMBL5197101)Show SMILES CCc1cc2ccc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
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PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Poly [ADP-ribose] polymerase 1
(Homo sapiens (Human)) | BDBM553947
(US11325906, Example 11)Show SMILES CCc1nc2ccc(CN3CCN(CC3)c3ccc(nc3)C(=O)NC)cc2[nH]c1=O | PDB
MMDB
UniProtKB/SwissProt
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antibodypedia
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| PC cid
PC sid
UniChem
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c01012
BindingDB Entry DOI: 10.7270/Q2Z03D7J |
More data for this
Ligand-Target Pair | |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50526937
(CHEMBL4483014)Show SMILES COc1ccc(Nc2ncc3n(C)c(=O)n(C4CCCC4)c3n2)c(C)c1 Show InChI InChI=1S/C19H23N5O2/c1-12-10-14(26-3)8-9-15(12)21-18-20-11-16-17(22-18)24(19(25)23(16)2)13-6-4-5-7-13/h8-11,13H,4-7H2,1-3H3,(H,20,21,22) | 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 | |
Tyrosine-protein kinase Mer
(Homo sapiens (Human)) | BDBM50563643
(CHEMBL4754609)Show SMILES CN(Cc1ccc2nccn2c1)c1nnc(o1)-c1ccc(cc1)-c1ccccc1Cl | PDB
MMDB
Reactome pathway
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UniChem
| PDB
Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of MER (unknown origin) by LC-MS analysis |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00920
BindingDB Entry DOI: 10.7270/Q2S18686 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
DNA-dependent protein kinase catalytic subunit
(Homo sapiens (Human)) | BDBM50526935
(CHEMBL4529390)Show SMILES Cc1c(Nc2ncc3n(C)c(=O)n([C@H]4CC[C@H](O)CC4)c3n2)ccc2nccn12 |r,wU:16.16,wD:13.12,(36.89,-53.69,;38.22,-54.46,;38.22,-55.99,;36.88,-56.76,;35.56,-55.99,;34.23,-56.76,;32.89,-56,;32.89,-54.45,;31.74,-53.41,;30.24,-53.73,;32.37,-52,;31.6,-50.67,;33.9,-52.16,;34.92,-51.01,;36.43,-51.33,;37.45,-50.2,;36.98,-48.73,;38.01,-47.6,;35.48,-48.41,;34.44,-49.56,;34.23,-53.67,;35.57,-54.45,;39.55,-56.77,;40.89,-56.01,;40.89,-54.46,;42.04,-53.42,;41.4,-52.01,;39.87,-52.18,;39.55,-53.69,)| Show InChI InChI=1S/C20H23N7O2/c1-12-15(7-8-17-21-9-10-26(12)17)23-19-22-11-16-18(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 | |
Tyrosine-protein kinase Mer
(Homo sapiens (Human)) | BDBM50563642
(CHEMBL4746146)Show SMILES CNC(=O)C[C@@H](NC(=O)[C@@H](CCc1ccccc1)NC(=O)c1c(C)noc1-c1snnc1C)c1ccc(cc1)C(F)(F)F |r| | PDB
MMDB
Reactome pathway
KEGG
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antibodypedia
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| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Tyrosine-protein kinase Mer
(Homo sapiens (Human)) | BDBM50563643
(CHEMBL4754609)Show SMILES CN(Cc1ccc2nccn2c1)c1nnc(o1)-c1ccc(cc1)-c1ccccc1Cl | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Inhibition of 6His/thrombin cleavage site-fused Avi-tagged dephosphorylated MER (unknown origin) (R528 to M999 residues) using Axltide (CKKSRGDYMTMQJ... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01904
BindingDB Entry DOI: 10.7270/Q2XP78NC |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
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