On Target CASP1_HUMAN 0.31924883/CHEMBL397990
For the given ligand aprepitant, we have found in our database that, being scored 0.31924883, the most similar ligand is CHEMBL397990. Check out the elaboration below.
| aprepitant (Given Ligand) | CHEMBL397990 (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 | OC1OC(=O)C[C@@H]1NC(=O)CN2CC=CC[C@H](NC(=O)c3cccc(c3)C(F)(F)F)C2=O |
|
|
|
|
|
|
| 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 | 00048010 080af800 00100300 84010e00 00200081 00000000 10180c00 22001408 10000000 001108f8 00200800 4000b002 0e028902 01012001 80181408 08280308 30264000 02000141 40c00010 02001201 00000000 38128e00 13008083 0240001c 00001401 c0000000 08c80000 b0000101 0c000300 80060403 ac544000 02000200 |