On Target PTGES_HUMAN 0.29661018/CHEMBL2336505
For the given ligand aprepitant, we have found in our database that, being scored 0.29661018, the most similar ligand is CHEMBL2336505. Check out the elaboration below.
| aprepitant (Given Ligand) | CHEMBL2336505 (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 | CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc3cc(ccc3C)[N+](=O)[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 | 00004006 01100918 60100960 40118e02 09010000 00100044 00800100 2a003401 14060910 02504c60 0529012c 44008900 90019806 00140000 20120540 0008201c 04048000 02000002 88400000 00261841 40320001 1e138600 21302000 0048081c 22090000 c0100400 00204410 800250d0 01a08104 00060041 84040080 46210244 |