On Target CXCR2_HUMAN 0.30452675/CHEMBL3980279
For the given ligand Aprepitant, we have found in our database that, being scored 0.30452675, the most similar ligand is CHEMBL3980279. Check out the elaboration below.
| Aprepitant (Given Ligand) | CHEMBL3980279 (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 | CN(C)C(=O)c1cccc(NC2=C(NC(C3CCCO3)c4ccccc4)C(=O)C2=O)c1O |
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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 | 1040c042 01000808 60100102 80012600 200900c1 68022000 020002a0 22401540 05a00c40 001808d0 08380004 5043f000 0a008902 01a00002 800e1448 10086048 18050001 22008000 0c632210 20020201 48110fa0 18128600 33000000 00508014 14041400 c0000080 20400010 900c0581 20508302 20060003 a4045420 40002600 |