On Target COMT_HUMAN 0.21656051/CHEMBL953
For the given ligand Rofecoxib, we have found in our database that, being scored 0.21656051, the most similar ligand is CHEMBL953. Check out the elaboration below.
| Rofecoxib (Given Ligand) | CHEMBL953 (Similar Ligand) |
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| CS(=O)(=O)c3ccc(/C2=C(c1ccccc1)/C(=O)OC2)cc3 | CCN(CC)C(=O)\C(=C\c1cc(O)c(O)c(c1)[N+](=O)[O-])\C#N |
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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 | 00000006 c0008018 20100100 00010620 00000004 00080000 82102080 00000400 15800000 00400860 04200004 40129000 00018202 00010000 20100142 0000c018 20400400 02000100 00018000 00820602 40020000 18000600 60000401 00401418 00040000 c0000000 004a2100 4001a000 00480000 000e0101 04000000 0c008280 |