On Target CXCR4_HUMAN 0.33552632/CHEMBL3948266
For the given ligand Aprepitant, we have found in our database that, being scored 0.33552632, the most similar ligand is CHEMBL3948266. Check out the elaboration below.
| Aprepitant (Given Ligand) | CHEMBL3948266 (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 | C(N1CCOCC1)c2cccc(CN3CCOCC3)n2 |
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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 | 0000001a 00000000 00004100 90000e00 000400a1 00100002 00000000 02003001 00000000 00000040 00210004 40008000 00000802 00000000 00021408 020c010c 10000000 02000022 00200000 00000080 40000000 08008000 32800000 00400000 00100400 c0000000 00000040 80001001 00000304 00060000 00040000 00004200 |