Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T62449 | Target Info | |||
| Target Name | Checkpoint kinase-1 (CHK1) | ||||
| Synonyms | Serine/threonine-protein kinase Chk1; Chk1; Cell cycle checkpoint kinase; CHK1 checkpoint homolog | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | CHEK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Thiocysteine | Ligand Info | |||
| Canonical SMILES | C(C(C(=O)O)N)SS | ||||
| InChI | 1S/C3H7NO2S2/c4-2(1-8-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1 | ||||
| InChIKey | XBKONSCREBSMCS-REOHCLBHSA-N | ||||
| PubChem Compound ID | 165331 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 2YDJ Discovery of Checkpoint Kinase Inhibitor AZD7762 by Structure Based Design and Optimization of Thiophene Carboxamide Ureas | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| PDB Sequence |
DWDLVQTLGE
17 GAYGEVQLAV27 NRVTEEAVAV37 KIVDMNIKKE55 IINKMLNHEN66 VVKFYGHRRE 76 GNIQYLFLEY86 CSGGELFDRI96 EPDIGMPEPD106 AQRFFHQLMA116 GVVYLHGIGI 126 THRDIKPENL136 LLDERDNLKI146 SDFGLATVFR156 YNNRERLLNK166 MGTLPYVAPE 177 LLKRREFHAE187 PVDVWSCGIV197 LTAMLAGELP207 WDQPSDSCQE217 YSDWKEKKTY 227 LNPWKKIDSA237 PLALLHKILV247 ENPSARITIP257 DIKKDRWYNK267 PL |
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| PDB ID: 6FCF CHK1 KINASE IN COMPLEX WITH COMPOUND 44 | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
WDLVQTLGEG
18 AYGEVQLAVN28 RVTEEAVAVK38 IVDMNIKKEI56 INKMLNHENV67 VKFYGHRREG 77 NIQYLFLEYC87 SGGELFDRIE97 PDIGMPEPDA107 QRFFHQLMAG117 VVYLHGIGIT 127 HRDIKPENLL137 LDERDNLKIS147 DFGLATVFRY157 NNRERLLNKM167 GTLPYVAPEL 178 LKRREFHAEP188 VDVWSCGIVL198 TAMLAGELPW208 DQPSDSCQEY218 SDWKEKKTYL 228 NPWKKIDSAP238 LALLHKILVE248 NPSARITIPD258 IKKDRWYNKP268 L |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Discovery of checkpoint kinase inhibitor (S)-5-(3-fluorophenyl)-N-(piperidin-3-yl)-3-ureidothiophene-2-carboxamide (AZD7762) by structure-based design and optimization of thiophenecarboxamide ureas. J Med Chem. 2012 Jun 14;55(11):5130-42. | ||||
| REF 2 | Adventures in Scaffold Morphing: Discovery of Fused Ring Heterocyclic Checkpoint Kinase 1 (CHK1) Inhibitors. J Med Chem. 2018 Feb 8;61(3):1061-1073. | ||||
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