On Target MDR1_HUMAN 0.3897436/CHEMBL2449548
For the given ligand aprepitant, we have found in our database that, being scored 0.3897436, the most similar ligand is CHEMBL2449548. Check out the elaboration below.
| aprepitant (Given Ligand) | CHEMBL2449548 (Similar Ligand) |
|---|---|
| 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 | CCN(CC)CCC[C@H](C)N[C@H]1[C@@H](OC(=O)c2ccc(C)cc2)[C@@H](C)Nc3ccccc13 |
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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 | 00004002 01000e00 00101302 c0050600 200000d0 00106040 01000000 22001140 00200900 200809e0 08341004 60038000 00008802 00210000 000e1448 020c0008 18068000 03000002 0c000008 00800201 60110120 58028a20 33000000 00500014 00000400 c1002000 08080000 90001081 00088300 0006101a e0040000 62002600 |