On Target COMT_HUMAN 0.25/CHEMBL3954860
For the given ligand aprepitant, we have found in our database that, being scored 0.25, the most similar ligand is CHEMBL3954860. Check out the elaboration below.
| aprepitant (Given Ligand) | CHEMBL3954860 (Similar Ligand) |
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| C[C@@H](O[C@H]2OCCN(Cc1nc(=O)[nH][nH]1)[C@H]2c3ccc(F)cc3)c4cc(C(F)(F)F)cc(C(F)(F)F)c4 | CN1C(=O)C(=CN=C1c2ccc(Cl)c(c2)C(F)(F)F)O |
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| 00000018 000d0008 40100100 82010e00 090000d1 00104014 00801c00 0a003441 04200900 00180870 0c211020 44008802 00008802 01011000 00261408 0228210c 18008040 02000182 04400000 40300000 00010020 08008030 33000000 00400010 10000400 c0002400 00080000 b4020001 00008306 00068002 c4540084 02002600 | 0000c002 00000008 40100100 10010600 00080029 00004004 00801c00 00480000 06000100 100008f0 0000800c 40008802 02009004 01400001 00020080 000c000c 00000020 0200a000 00400000 00440010 00102008 18000100 21880041 00700000 00002802 c0000200 20040000 90040000 00004004 00460400 40100800 42020280 |