On Target BACE1_HUMAN 0.38785046/CHEMBL404839
For the given ligand aprepitant, we have found in our database that, being scored 0.38785046, the most similar ligand is CHEMBL404839. Check out the elaboration below.
| aprepitant (Given Ligand) | CHEMBL404839 (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 | O[C@@H]([C@H](Cc1cc(F)cc(F)c1)NC(=O)[C@@H]2CN(Cc3ccccn3)C(=O)C2)[C@H]4C[C@H](CN4)OCc5ccccc5 |
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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 | 00020002 01805400 00104102 92010f00 002c00b0 00104010 00000000 22003005 00300980 000929e0 08311004 d0039000 0c008802 01a91000 002a1408 020c110c 10a00000 02000003 10e02010 00000a01 c0000120 182d8630 338000c0 81500018 00101400 c0002000 80080040 90000001 04300306 00068013 60060000 02806600 |