On Target MDR1_HUMAN 0.41732284/CHEMBL2336636
For the given ligand Rofecoxib, we have found in our database that, being scored 0.41732284, the most similar ligand is CHEMBL2336636. Check out the elaboration below.
| Rofecoxib (Given Ligand) | CHEMBL2336636 (Similar Ligand) |
|---|---|
| CS(=O)(=O)c3ccc(/C2=C(c1ccccc1)/C(=O)OC2)cc3 | CCCCCCCCCC(=O)O[C@H]1[C@H](O[C@H]2[C@H](C)O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@H]4[C@H](O)[C@@H](O)[C@H](O[C@@H]5[C@@H](O[C@@H]6O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c7ccccc7)[C@H]6O)[C@H](C)O[C@@H](O[C@H]8[C@H](C)O[C@H]9O[C@@H]%10[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]%10O[C@@H](CCCCC)CCCCCCCCCC(=O)O[C@@H]9[C@@H]8O)[C@@H]5OC(=O)CCCCCCCCC)O[C@@H]4CO)[C@H](O)[C@@H]2O)O[C@@H](C)[C@H](O[C@@H]%11O[C@@H](C)[C@H](OC(=O)[C@@H](C)CC)[C@@H](OC(=O)\C=C\c%12ccccc%12)[C@H]%11O)[C@H]1O[C@@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%13O |
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| 00000040 00801200 00020100 00910200 00100040 00000000 80000080 00000440 01800000 00080840 48002100 60009000 05008000 00010000 c0240002 00080008 0c020410 02000000 44018018 00002000 80010020 18040a00 01800000 08400019 00001400 80000000 00402000 40000420 00400200 00020002 04002000 00810430 | 00050040 01000000 00000508 00810300 80280040 00000000 82002880 08000440 01a02000 01000860 40000000 40009000 0c008008 02800000 00000002 002a9008 00820400 02000000 3141a018 00000001 00100020 18000a00 05000000 08400010 00001400 80000000 00402000 64000420 00400200 0002000a 04a20000 00000010 |