On Target IKKB_HUMAN 0.2801724/CHEMBL3822795
For the given ligand aprepitant, we have found in our database that, being scored 0.2801724, the most similar ligand is CHEMBL3822795. Check out the elaboration below.
| aprepitant (Given Ligand) | CHEMBL3822795 (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 | C=C1CC2(OC1=O)C(=O)N(CCC#C)c3ccccc23 |
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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 | 00054002 01001000 00101312 80010600 20482090 00006040 03000000 20000400 11000980 001a88c2 083c00a4 4001d080 05008032 01310000 400a154c 0a08000a 1006c000 82000000 08400018 00008201 40100520 18200e20 33002000 81d0011d 50000400 80002200 08082010 900010a1 04088200 88060403 44002980 22412610 |