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SCHEMBL29679939

SCHEMBL29679939

C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O)[C@@H](C)O)[C@@H](C)O

nearest known ligand 0.61

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ SLC6A2 P23975 1/20 0.57
▸ CALCRL Q16602 1/20 0.53
▸ OPRM1 P35372 3/20 0.53
▸ AGTR2 P50052 2/20 0.53
▸ AGTR1 P30556 1/20 0.53
▸ NTSR1 P30989 3/20 0.52
▸ NTSR2 O95665 2/20 0.51
▸ NMUR2 Q9GZQ4 1/20 0.51
▸ OPRD1 P41143 2/20 0.51
▸ OPRK1 P41145 1/20 0.51
▸ SORT1 Q99523 1/20 0.51

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
SCHEMBL29679507 0.95 SLC6A2 (0.61) SLC6A2CALCRLOPRM1AGTR2AGTR1
SCHEMBL29679999 0.92 CALCRL (0.55) SLC6A2CALCRLAGTR2AGTR1
SCHEMBL29680141 0.92 NPY2R (0.57) CALCRLAGTR2AGTR1NTSR1NTSR2
SCHEMBL29680100 0.91 F2 (0.56) SLC6A2CALCRLOPRM1OPRD1OPRK1
SCHEMBL29679909 0.90 NPY2R (0.56) CALCRLAGTR2AGTR1NTSR1NTSR2
SCHEMBL31575703 0.86 NTSR1 (0.60) SLC6A2OPRM1NTSR1NTSR2OPRD1
SCHEMBL30932399 0.86 CALCRL (0.55) CALCRLOPRM1OPRD1OPRK1
SCHEMBL29752839 0.85 OPRM1 (0.54) SLC6A2OPRM1NTSR1NTSR2OPRD1
SCHEMBL29753383 0.85 OPRM1 (0.57) SLC6A2OPRM1NTSR1NTSR2OPRD1
SCHEMBL30444236 0.85 SLC6A2 (0.62) SLC6A2OPRM1NTSR1NTSR2OPRD1

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
WO-2022069704-A2 IMMUNODIAGNOSTIC AGENTS AND METHODS FOR THE DETECTION AND DIFFERENTIATION OF CORONAVIRUS INFECTIONS INSTITUT FÜR MOLEKULARE DIAGNOSTIK UND BIOANALYTIK (IMDB) GGMBH (DE) 2022-04-07 — — WO claimed
WO-2022069704-A2 IMMUNODIAGNOSTIC AGENTS AND METHODS FOR THE DETECTION AND DIFFERENTIATION OF CORONAVIRUS INFECTIONS INSTITUT FÜR MOLEKULARE DIAGNOSTIK UND BIOANALYTIK (IMDB) GGMBH (DE) 2022-04-07 — — WO disclosed
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