Found 12 hits Enz. Inhib. hit(s) with all data for entry = 2123 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 |
Cyclin-A2/Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM2579
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | PDB MMDB
Reactome pathway KEGG
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| Article PubMed
| 1 | -50.9 | n/a | n/a | n/a | n/a | n/a | 7.4 | 22 |
GlaxoSmithKline
| Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM2579
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 2.90 | -48.2 | n/a | n/a | n/a | n/a | n/a | 7.4 | 22 |
GlaxoSmithKline
| Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM17054
((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...)Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1 | PDB MMDB
Reactome pathway KEGG
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| 5.60 | -49.0 | n/a | n/a | n/a | n/a | n/a | 7.4 | 37 |
GlaxoSmithKline
| Assay Description In vitro Chk1 enzymatic assay using purified enzyme, was incubated with substrate, and test compounds in the presence of 10 uM ATP/ [gamma-32P] ATP. ... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM17140
((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...)Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r| Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 5.60 | -46.6 | n/a | n/a | n/a | n/a | n/a | 7.4 | 22 |
GlaxoSmithKline
| Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this Ligand-Target Pair | 3D Structure (docked) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM2579
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | PDB MMDB
Reactome pathway KEGG
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| 7.80 | -48.1 | n/a | n/a | n/a | n/a | n/a | 7.4 | 37 |
GlaxoSmithKline
| Assay Description In vitro Chk1 enzymatic assay using purified enzyme, was incubated with substrate, and test compounds in the presence of 10 uM ATP/ [gamma-32P] ATP. ... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Serine/threonine-protein kinase Chk1
(Homo sapiens (Human)) | BDBM17140
((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...)Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r| Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29) | PDB MMDB
Reactome pathway KEGG
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| 15 | -46.5 | n/a | n/a | n/a | n/a | n/a | 7.4 | 37 |
GlaxoSmithKline
| Assay Description In vitro Chk1 enzymatic assay using purified enzyme, was incubated with substrate, and test compounds in the presence of 10 uM ATP/ [gamma-32P] ATP. ... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM17140
((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...)Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r| Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29) | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 16 | -45.2 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
GlaxoSmithKline
| Assay Description CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM17140
((15R,18R)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1...)Show SMILES O=C1NC(=O)c2c1c1c3ccccc3n3[C@H]4CC[C@@H](O4)n4c5ccccc5c2c4c13 |r| Show InChI InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29) | PDB MMDB
Reactome pathway KEGG
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| 23 | -43.2 | n/a | n/a | n/a | n/a | n/a | 7.4 | 22 |
GlaxoSmithKline
| Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 2
(Homo sapiens (Human)) | BDBM17054
((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...)Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 30 | -42.5 | n/a | n/a | n/a | n/a | n/a | 7.4 | 22 |
GlaxoSmithKline
| Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM2579
((2S,3R,4R,6R)-3-methoxy-2-methyl-4-(methylamino)-2...)Show SMILES CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4CNC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
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| Article PubMed
| 41 | -42.9 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
GlaxoSmithKline
| Assay Description CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this Ligand-Target Pair | |
Cyclin-A2/Cyclin-dependent kinase 1
(Homo sapiens (Human)) | BDBM17054
((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...)Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1 | PDB MMDB
Reactome pathway KEGG
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| 95 | -39.7 | n/a | n/a | n/a | n/a | n/a | 7.4 | 22 |
GlaxoSmithKline
| Assay Description In vitro CDK enzymatic assay using purified CDK mixed with cyclin A, was incubated with substrate, and test compounds in the presence of 1.4 uM ATP/ ... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Cyclin-dependent kinase 4/G1/S-specific cyclin-D1
(Homo sapiens (Human)) | BDBM17054
((2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2-methyl-4-...)Show SMILES [H][C@]12C[C@@H](NC)[C@@H](OC)[C@](C)(O1)n1c3ccccc3c3c4[C@@H](O)NC(=O)c4c4c5ccccc5n2c4c13 |r| Show InChI InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
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| 3.60E+3 | -31.6 | n/a | n/a | n/a | n/a | n/a | 7.5 | 30 |
GlaxoSmithKline
| Assay Description CDK4 and cyclin D1 were expressed in a baculovirus expression system and subsequently purified. The catalytic activity of the CDK4 protein was assaye... |
J Biol Chem 277: 46609-15 (2002)
Article DOI: 10.1074/jbc.M201233200 BindingDB Entry DOI: 10.7270/Q2D798PF |
More data for this Ligand-Target Pair | |