Structure of PDB 4q1b Chain B Binding Site BS01 |
|
|
|
| Ligand ID | 2Y0 |
| InChI | InChI=1S/C20H26N6O3S3/c1-3-5-16-15(12-30-20-25-17(21)11-18(22)26-20)24-19(31-16)13-6-4-7-14(10-13)29-9-8-23-32(2,27)28/h4,6-7,10-11,23H,3,5,8-9,12H2,1-2H3,(H4,21,22,25,26) |
| InChIKey | ULNBDBXWVRBZMV-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.6 | CCCc1c(nc(s1)c2cccc(c2)OCCNS(=O)(=O)C)CSc3nc(cc(n3)N)N | | CACTVS 3.385 | CCCc1sc(nc1CSc2nc(N)cc(N)n2)c3cccc(OCCN[S](C)(=O)=O)c3 | | ACDLabs 12.01 | O=S(=O)(NCCOc1cccc(c1)c2nc(c(s2)CCC)CSc3nc(N)cc(n3)N)C |
|
| Formula | C20 H26 N6 O3 S3 |
| Name | N-(2-(3-(4-(((4,6-diaminopyrimidin-2-yl)thio)methyl)-5-propylthiazol-2-yl)phenoxy)ethyl)methanesulfonamide;
N-{2-[3-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)phenoxy]ethyl}methanesulfonamide |
| ChEMBL | CHEMBL2426565 |
| DrugBank | |
| ZINC | ZINC000096283901
|
| PDB chain | 4q1b Chain B Residue 301
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
|
|
| Catalytic site (original residue number in PDB) |
E53 R128 |
| Catalytic site (residue number reindexed from 1) |
E34 R97 |
| Enzyme Commision number |
2.7.1.113: deoxyguanosine kinase.
2.7.1.74: deoxycytidine kinase.
2.7.1.76: deoxyadenosine kinase. |
|
|
|
|
|
