On Target GASR_HUMAN 0.35564855/CHEMBL50986
For the given ligand Aprepitant, we have found in our database that, being scored 0.35564855, the most similar ligand is CHEMBL50986. Check out the elaboration below.
| Aprepitant (Given Ligand) | CHEMBL50986 (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 | Fc1ccccc1C2=NC(NC(=O)c3cc4ccccc4[nH]3)c5nncn5c6ccccc26 |
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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 | 0080004a 01048819 40300500 9a010e80 53042060 00980014 10800000 0b607403 00000900 00180841 092d0124 44008c00 000088a2 05509208 00861448 020c258c 09009a00 02000007 00600000 00261801 400a0001 28078608 e1802000 9040011c 00900000 e00004c0 40000040 c0020041 0000119c 008e8803 c4040280 a4344600 |