SCHEMBL31151849

SCHEMBL31151849

CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O

nearest known ligand 0.63

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
▸ EPHA2 P29317 2/20 0.63
▸ KDM1A O60341 3/20 0.56
▸ CALCRL Q16602 1/20 0.56
▸ NMUR2 Q9GZQ4 2/20 0.55
▸ NMUR1 Q9HB89 2/20 0.55
▸ AGTR1 P30556 1/20 0.54
▸ AGTR2 P50052 1/20 0.54
▸ SLC6A2 P23975 1/20 0.54
▸ REN P00797 1/20 0.54
▸ MAOB P27338 1/20 0.54
▸ KDM5A P29375 1/20 0.54
▸ KDM1B Q8NB78 1/20 0.54
▸ TFPI P10646 2/20 0.53
▸ NTSR2 O95665 1/20 0.53
▸ NTSR1 P30989 1/20 0.53
▸ OPRD1 P41143 1/20 0.53

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL30832038 0.88 EPHA2 (0.62) EPHA2KDM1ACALCRLNMUR2NMUR1
SCHEMBL10592955 0.88 NTSR2 (0.64) NTSR2NTSR1
SCHEMBL30799488 0.88 OPRM1 (0.57) EPHA2NMUR2NMUR1
SCHEMBL29395807 0.87 KDM1A (0.64) EPHA2KDM1ANMUR2NMUR1MAOB
SCHEMBL9807269 0.87 EPHA2 (0.63) EPHA2KDM1ANMUR2NMUR1AGTR1
SCHEMBL31575684 0.87 KDM1A (0.56) EPHA2KDM1ASLC6A2MAOBKDM5A
SCHEMBL29580601 0.87 CALCRL (0.57) EPHA2KDM1ACALCRLNMUR2NMUR1
SCHEMBL29581453 0.87 CALCRL (0.57) EPHA2KDM1ACALCRLNMUR2NMUR1
SCHEMBL31452903 0.87 EPHA2 (0.62) EPHA2KDM1ANMUR2NMUR1TFPI
SCHEMBL29450647 0.86 EPHA2 (0.56) EPHA2KDM1ACALCRLNMUR2NMUR1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-118791567-A Polypeptide for preventing or treating colonitis and preparation method thereof 北京联合大学 2024-10-18 — — CN disclosed
CN-118772234-A Anti-inflammatory polypeptide and preparation method and application thereof 北京联合大学 2024-10-15 — — CN disclosed
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