Structure of PDB 4q1c Chain A Binding Site BS01 |
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| Ligand ID | 2XM |
| InChI | InChI=1S/C21H27N5O4S2/c1-2-3-17-14(12-31-21-25-18(22)11-19(23)26-21)24-20(32-17)13-4-5-15(29-8-6-27)16(10-13)30-9-7-28/h4-5,10-11,27-28H,2-3,6-9,12H2,1H3,(H4,22,23,25,26) |
| InChIKey | SVAHOUYXRPNIPY-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | OCCOc3c(OCCO)cc(c1nc(c(s1)CCC)CSc2nc(N)cc(n2)N)cc3 | | CACTVS 3.385 | CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3ccc(OCCO)c(OCCO)c3 | | OpenEye OEToolkits 1.7.6 | CCCc1c(nc(s1)c2ccc(c(c2)OCCO)OCCO)CSc3nc(cc(n3)N)N |
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| Formula | C21 H27 N5 O4 S2 |
| Name | 2,2'-((4-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)-1,2-phenylene)bis(oxy))bis(ethan-1-ol);
2,2'-{[4-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)benzene-1,2-diyl]bis(oxy)}diethanol |
| ChEMBL | CHEMBL2426567 |
| DrugBank | |
| ZINC | ZINC000096283899
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| PDB chain | 4q1c Chain A Residue 301
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| Catalytic site (original residue number in PDB) |
E53 R128 |
| Catalytic site (residue number reindexed from 1) |
E34 R98 |
| Enzyme Commision number |
2.7.1.113: deoxyguanosine kinase.
2.7.1.74: deoxycytidine kinase.
2.7.1.76: deoxyadenosine kinase. |
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