Found 84 hits Enz. Inhib. hit(s) with all data for entry = 50048252 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 |
Epidermal growth factor receptor
(Homo sapiens (Human)) | BDBM50210162
(CHEMBL3883534)Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=C Show InChI InChI=1S/C18H14ClFN4O2/c1-3-17(25)24-15-7-11-14(8-16(15)26-2)21-9-22-18(11)23-10-4-5-13(20)12(19)6-10/h3-9H,1H2,2H3,(H,24,25)(H,21,22,23) | PDB MMDB
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| 0.140 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of PF-06422899 binding to EGFR in human A431 cells after 1 hr by gel-based ABPP assay |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
MAP kinase-activated protein kinase 2
(Homo sapiens (Human)) | BDBM50395272
(CHEMBL1231206)Show SMILES C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)-c2ccc(C)nc2)C(=O)N1 |r| Show InChI InChI=1S/C21H18N4OS/c1-11-3-4-13(10-22-11)15-6-5-14-16(25-15)7-8-17-18(14)19-20(27-17)21(26)24-12(2)9-23-19/h3-8,10,12,23H,9H2,1-2H3,(H,24,26)/t12-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of recombinant MK2 (45 to 400 residues) (unknown origin) using fluorescein isothiocyanate-KKKALSRQLSVAA as substrate |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Ribosyldihydronicotinamide dehydrogenase [quinone]
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
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| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of recombinant human NQO2 using menadione/CMCDP as substrate/cofactor |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Hepatocyte growth factor receptor
(Homo sapiens (Human)) | BDBM50146168
(ARQ-197 | Tivantinib)Show SMILES O=C1NC(=O)[C@H]([C@@H]1c1c[nH]c2ccccc12)c1cn2CCCc3cccc1c23 |r| Show InChI InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1 | PDB MMDB
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| 355 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of recombinant human c-Met (974 to 1390 residues) using poly-Glu-Tyr as substrate preincubated for 20 mins followed by substrate and [gamm... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase BTK
(Homo sapiens (Human)) | BDBM50357312
(IBRUTINIB | PCI-32765 | US10124003, Ref. Ex. Compo...)Show SMILES Nc1ncnc2n(nc(-c3ccc(Oc4ccccc4)cc3)c12)[C@@H]1CCCN(C1)C(=O)C=C Show InChI InChI=1S/C25H24N6O2/c1-2-21(32)30-14-6-7-18(15-30)31-25-22(24(26)27-16-28-25)23(29-31)17-10-12-20(13-11-17)33-19-8-4-3-5-9-19/h2-5,8-13,16,18H,1,6-7,14-15H2,(H2,26,27,28)/t18-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | 0.5 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of PF-06658607 binding to BTK in human Ramos cells after 1 hr by gel-based ABPP assay |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Oxidized purine nucleoside triphosphate hydrolase
(Homo sapiens (Human)) | BDBM50152125
(CHEMBL3781316)Show InChI InChI=1S/C11H10Cl2N4/c1-15-9-5-8(16-11(14)17-9)6-3-2-4-7(12)10(6)13/h2-5H,1H3,(H3,14,15,16,17) | PDB
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| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) in presence of dGTP and inorganic pyrophosphatase incubated for 15 mins ... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM25121
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r| Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | 0.830 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of N-terminal GST-tagged recombinant human PLK1 (1 to 603 residues) expressed in baculovirus expression system using bovine milk casein as... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Serine/threonine-protein kinase PLK1
(Homo sapiens (Human)) | BDBM50402023
(BI 6727 | VOLASERTIB)Show SMILES CC[C@H]1N(C(C)C)c2nc(Nc3ccc(cc3OC)C(=O)N[C@H]3CC[C@@H](CC3)N3CCN(CC4CC4)CC3)ncc2N(C)C1=O |r,wU:2.1,22.22,wD:25.29,(-16.91,4.13,;-15.37,4.13,;-14.97,2.64,;-13.64,3.41,;-13.64,4.95,;-14.97,5.72,;-12.31,5.72,;-12.31,2.64,;-10.97,3.41,;-9.64,2.64,;-8.31,3.41,;-6.97,2.64,;-5.64,3.41,;-4.3,2.64,;-4.3,1.1,;-5.64,.33,;-6.97,1.1,;-8.31,.33,;-8.31,-1.21,;-3.22,.01,;-3.22,-1.53,;-2.13,1.1,;-.79,.33,;.54,1.1,;1.87,.33,;1.87,-1.21,;.54,-1.98,;-.79,-1.21,;3.21,-1.98,;3.21,-3.52,;4.54,-4.29,;5.88,-3.52,;7.21,-4.29,;8.54,-3.52,;8.94,-2.03,;9.71,-3.37,;5.88,-1.98,;4.54,-1.21,;-9.64,1.1,;-10.97,.33,;-12.31,1.1,;-13.64,.33,;-13.64,-1.21,;-14.97,1.1,;-16.31,.33,)| Show InChI InChI=1S/C34H50N8O3/c1-6-28-33(44)39(4)29-20-35-34(38-31(29)42(28)22(2)3)37-27-14-9-24(19-30(27)45-5)32(43)36-25-10-12-26(13-11-25)41-17-15-40(16-18-41)21-23-7-8-23/h9,14,19-20,22-23,25-26,28H,6-8,10-13,15-18,21H2,1-5H3,(H,36,43)(H,35,37,38)/t25-,26-,28-/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | 0.870 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of N-terminal GST-tagged recombinant human PLK1 (1 to 603 residues) expressed in baculovirus expression system using bovine milk casein as... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 5
(Homo sapiens (Human)) | BDBM50139171
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r| Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 | PDB MMDB
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of CDK5 (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM50139171
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r| Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of CDK2 (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM50139171
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r| Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 | PDB
Reactome pathway KEGG
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| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of CDK1 (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM50332294
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) | PDB
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| PDB Article PubMed
| n/a | n/a | 3 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of JAK2 (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 9
(Homo sapiens (Human)) | BDBM50139171
(Dinaciclib | MK-7965 | SCH-727965 | US11643396, Ex...)Show SMILES CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N1CCCC[C@H]1CCO |r| Show InChI InChI=1S/C21H28N6O2/c1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28/h5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3/t18-/m0/s1 | PDB MMDB
Reactome pathway KEGG
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| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of CDK9 (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Oxidized purine nucleoside triphosphate hydrolase
(Homo sapiens (Human)) | BDBM50152124
(CHEMBL3782004)Show InChI InChI=1S/C13H12Cl2N4/c14-9-3-1-2-8(12(9)15)10-6-11(17-7-4-5-7)19-13(16)18-10/h1-3,6-7H,4-5H2,(H3,16,17,18,19) | PDB
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| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) in presence of dGTP and inorganic pyrophosphatase incubated for 15 mins ... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase JAK2
(Homo sapiens (Human)) | BDBM192755
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1 Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30) | PDB
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| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of JAK2 (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Serine/threonine-protein kinase mTOR
(Homo sapiens (Human)) | BDBM36409
(2-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin...)Show SMILES CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc12 Show InChI InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19) | PDB MMDB
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| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of mTOR (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase 11
(Homo sapiens (Human)) | BDBM50044784
(CHEBI:79090 | SB-202190 | US10865384, Compound SB2...)Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1 Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24) | PDB MMDB
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| Article PubMed
| n/a | n/a | 9.80 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of p38beta (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Protein-tyrosine kinase 2-beta
(Homo sapiens (Human)) | BDBM50246060
(CHEMBL472212 | CHEMBL541649 | D3RKN_6 | N-methyl-N...)Show SMILES CN(c1ccccc1CNc1nc(Nc2ccc3NC(=O)Cc3c2)ncc1C(F)(F)F)S(C)(=O)=O Show InChI InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30) | PDB
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| PDB Article PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of N-terminal His6-tagged thrombin cleavage site-fused human recombinant PYK2 catalytic domain (416 to 692 residues) expressed in baculovi... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase 11
(Homo sapiens (Human)) | BDBM50045333
(CHEBI:90705 | SB-203580)Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
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Similars
| Article PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of p38beta (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
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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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of DNA-PK (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM50332294
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) | PDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of FLT3 (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50045333
(CHEBI:90705 | SB-203580)Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of p38alpha (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM25121
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r| Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 | PDB
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| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of N-terminal 6His-tagged human BRD4 bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Receptor-type tyrosine-protein kinase FLT3
(Homo sapiens (Human)) | BDBM192755
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1 Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30) | PDB
NCI pathway Reactome pathway KEGG
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| Article PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of FLT3 (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Mitogen-activated protein kinase 14
(Homo sapiens (Human)) | BDBM50044784
(CHEBI:79090 | SB-202190 | US10865384, Compound SB2...)Show SMILES Oc1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1 Show InChI InChI=1S/C20H14FN3O/c21-16-5-1-13(2-6-16)18-19(14-9-11-22-12-10-14)24-20(23-18)15-3-7-17(25)8-4-15/h1-12,25H,(H,23,24) | PDB MMDB
NCI pathway Reactome pathway KEGG
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| Article PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of p38alpha (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM50237710
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) | PDB MMDB
Reactome pathway KEGG
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| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of kinobead binding to ABL in human K562 cells incubated for 30 mins by iTRAQ reagent-based mass spectrometric method |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Casein kinase I isoform delta
(Homo sapiens (Human)) | BDBM50364141
(CHEMBL1951415)Show InChI InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24) | PDB
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| PDB Article PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of human full length CK1delta1 (2 to 415 residues) using PLSRTLpSVASLPGL as substrate after 2 hrs by kinase-glo assay |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Casein kinase I isoform epsilon
(Homo sapiens (Human)) | BDBM50364141
(CHEMBL1951415)Show InChI InChI=1S/C19H20FN5/c20-14-8-6-13(7-9-14)17-18(16-10-11-22-19(21)24-16)25(12-23-17)15-4-2-1-3-5-15/h6-12,15H,1-5H2,(H2,21,22,24) | PDB
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| PDB Article PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of human full length polyhistidine-tagged CK1epsilon expressed in Escherichia coli BL21-Codon-Plus (DE3)-RIL using PLSRTLpSVASLPGL as subs... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Casein kinase I isoform epsilon
(Homo sapiens (Human)) | BDBM50399656
(CHEMBL2069623 | US11633415, Compound PF4800567)Show InChI InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21) | PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of human full length polyhistidine-tagged CK1epsilon expressed in Escherichia coli BL21-Codon-Plus (DE3)-RIL using PLSRTLpSVASLPGL as subs... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Casein kinase I isoform delta
(Homo sapiens (Human)) | BDBM50399656
(CHEMBL2069623 | US11633415, Compound PF4800567)Show InChI InChI=1S/C17H18ClN5O2/c18-11-2-1-3-13(8-11)25-9-14-15-16(19)20-10-21-17(15)23(22-14)12-4-6-24-7-5-12/h1-3,8,10,12H,4-7,9H2,(H2,19,20,21) | PDB
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| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of human full length CK1delta1 (2 to 415 residues) using PLSRTLpSVASLPGL as substrate after 2 hrs by kinase-glo assay |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50210164
(CHEMBL2132936)Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14| Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3 | PDB
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| Article PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of N-terminal 6His-tagged human BRD4 bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Ribosyldihydronicotinamide dehydrogenase [quinone]
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
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| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of kinobead binding to NQO2 in human K562 cells incubated for 30 mins by iTRAQ reagent-based mass spectrometric method |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Proto-oncogene tyrosine-protein kinase receptor Ret
(Homo sapiens (Human)) | BDBM50332294
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) | PDB MMDB
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| n/a | n/a | 48 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of RET (unknown origin) |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Epithelial discoidin domain-containing receptor 1
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB
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| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of kinobead binding to DDR1 in human K562 cells incubated for 30 mins by iTRAQ reagent-based mass spectrometric method |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Oxidized purine nucleoside triphosphate hydrolase
(Homo sapiens (Human)) | BDBM50210165
(CHEMBL1709874)Show InChI InChI=1S/C13H14N6/c14-13-18-11(10-12(19-13)17-8-16-10)15-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,14,15,16,17,18,19) | PDB
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| Article PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of DsRed-fused MTH1 (unknown origin) expressed in HEK293T cells using 8-oxo-dGTP as substrate |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Oxidized purine nucleoside triphosphate hydrolase
(Homo sapiens (Human)) | BDBM50210163
(CHEMBL3883604)Show InChI InChI=1S/C15H21N5/c1-14(2)4-10-5-15(3,6-14)7-20(10)13-11-12(17-8-16-11)18-9-19-13/h8-10H,4-7H2,1-3H3,(H,16,17,18,19) | PDB
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| Article PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of DsRed-fused MTH1 (unknown origin) expressed in HEK293T cells using 8-oxo-dGTP as substrate |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Epithelial discoidin domain-containing receptor 1
(Homo sapiens (Human)) | BDBM50237710
(4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifl...)Show SMILES Cc1cn(cn1)-c1cc(NC(=O)c2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)cc(c1)C(F)(F)F Show InChI InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37) | PDB
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| n/a | n/a | <100 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of kinobead binding to DDR1 in human K562 cells incubated for 30 mins by iTRAQ reagent-based mass spectrometric method |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Bromodomain testis-specific protein
(Homo sapiens (Human)) | BDBM50210164
(CHEMBL2132936)Show SMILES Cc1nnc2C(CC(=O)OC(C)(C)C)N=C(c3c(C)c(C)sc3-n12)c1ccc(Cl)cc1 |c:14| Show InChI InChI=1S/C23H25ClN4O2S/c1-12-13(2)31-22-19(12)20(15-7-9-16(24)10-8-15)25-17(11-18(29)30-23(4,5)6)21-27-26-14(3)28(21)22/h7-10,17H,11H2,1-6H3 | PDB MMDB
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| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of N-terminal 6His-tagged human BRDT bromodomain 1 (21 to 137 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM192755
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1 Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30) | PDB
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| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of N-terminal 6His-tagged human BRD4 bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Receptor-interacting serine/threonine-protein kinase 1
(Homo sapiens (Human)) | BDBM36371
(5-(1H-indol-3-ylmethyl)-3-methyl-2-thioxo-4-Imidaz...)Show InChI InChI=1S/C13H13N3OS/c1-16-12(17)11(15-13(16)18)6-8-7-14-10-5-3-2-4-9(8)10/h2-5,7,11,14H,6H2,1H3,(H,15,18) | PDB
UniProtKB/SwissProt UniProtKB/TrEMBL
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| n/a | n/a | 182 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of recombinant human GST-fused RIPK1 (1 to 497 residues) expressed in baculovirus infected insect Sf9 cells in presence of 32P-gamma-ATP a... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Bromodomain testis-specific protein
(Homo sapiens (Human)) | BDBM192755
(TG101209 | US11279703, TABLE 6.171 | US11643396, E...)Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc(C)c(Nc3cccc(c3)S(=O)(=O)NC(C)(C)C)n2)cc1 Show InChI InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30) | PDB MMDB
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| n/a | n/a | 230 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of N-terminal 6His-tagged human BRDT bromodomain 1 (21 to 137 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Tyrosine-protein kinase ABL1
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
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| n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of kinobead binding to ABL in human K562 cells incubated for 30 mins by iTRAQ reagent-based mass spectrometric method |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Bromodomain testis-specific protein
(Homo sapiens (Human)) | BDBM25121
(4-{[(7R)-8-cyclopentyl-7-ethyl-5-methyl-6-oxo-5,6,...)Show SMILES CC[C@H]1N(C2CCCC2)c2nc(Nc3ccc(cc3OC)C(=O)NC3CCN(C)CC3)ncc2N(C)C1=O |r| Show InChI InChI=1S/C28H39N7O3/c1-5-22-27(37)34(3)23-17-29-28(32-25(23)35(22)20-8-6-7-9-20)31-21-11-10-18(16-24(21)38-4)26(36)30-19-12-14-33(2)15-13-19/h10-11,16-17,19-20,22H,5-9,12-15H2,1-4H3,(H,30,36)(H,29,31,32)/t22-/m1/s1 | PDB MMDB
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| n/a | n/a | 260 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of N-terminal 6His-tagged human BRDT bromodomain 1 (21 to 137 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Tyrosine-protein kinase ABL2
(Homo sapiens (Human)) | BDBM13530
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34) | PDB MMDB
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| n/a | n/a | 272 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of kinobead binding to ARG in human K562 cells incubated for 30 mins by iTRAQ reagent-based mass spectrometric method |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Bromodomain-containing protein 4
(Homo sapiens (Human)) | BDBM50332294
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) | PDB
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The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of N-terminal 6His-tagged human BRD4 bromodomain 1 (44 to 168 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Oxidized purine nucleoside triphosphate hydrolase
(Homo sapiens (Human)) | BDBM50352564
(CHEMBL1825141)Show SMILES C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1 | PDB
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| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of His-tagged human MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate preincubated with protein followed by subs... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Mitogen-activated protein kinase 14
(Mus musculus (mouse)) | BDBM50411445
(CHEMBL235658)Show InChI InChI=1S/C22H20FNO2/c23-21-6-2-1-5-20(21)17-10-8-16(9-11-17)4-3-7-22(26)24-18-12-14-19(25)15-13-18/h1-2,5-6,8-15,25H,3-4,7H2,(H,24,26) | PDB MMDB
Reactome pathway KEGG
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| n/a | n/a | 330 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of mouse N-terminal 5His-tagged p38alpha assessed as decrease in 6His-tagged MK2a (51 to 400 residues) phosphorylation in presence of [gam... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Bromodomain testis-specific protein
(Homo sapiens (Human)) | BDBM50332294
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31) | PDB MMDB
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| n/a | n/a | 340 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of N-terminal 6His-tagged human BRDT bromodomain 1 (21 to 137 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated histon... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |
Oxidized purine nucleoside triphosphate hydrolase
(Homo sapiens (Human)) | BDBM50352564
(CHEMBL1825141)Show SMILES C[C@H](Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl |r| Show InChI InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1 | PDB
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| n/a | n/a | 408 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of His-tagged human MTH1 expressed in Escherichia coli BL21 (DE3) using 2-OH-dATP as substrate preincubated with protein followed by subst... |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform
(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 MMDB
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| n/a | n/a | 420 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Sydney
Curated by ChEMBL
| Assay Description Inhibition of immobilized N-LY294002 bead binding to PI3Kbeta (unknown origin) expressed in HEK293T cells incubated for 1 hr by LC-MS/MS analysis |
Nat Rev Drug Discov 16: 424-440 (2017)
Article DOI: 10.1038/nrd.2016.266 BindingDB Entry DOI: 10.7270/Q2125VNC |
More data for this Ligand-Target Pair | |