SCHEMBL29073057

SCHEMBL29073057

N=C(N)NCCC[C@@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CS)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CCS)C(=O)NCC(N)=O

nearest known ligand 0.56

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
▸ EPHA2 P29317 2/20 0.56
▸ NMUR2 Q9GZQ4 7/20 0.56
▸ NMUR1 Q9HB89 6/20 0.56
▸ OPRM1 P35372 2/20 0.53
▸ OPRD1 P41143 2/20 0.53
▸ CXCR4 P61073 2/20 0.52
▸ IL23R Q5VWK5 1/20 0.52
▸ KEAP1 Q14145 1/20 0.51
▸ MAPK8 P45983 1/20 0.51
▸ MAPK9 P45984 1/20 0.51
▸ MAPK10 P53779 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
SCHEMBL29073061 1.00 EPHA2 (0.56) EPHA2NMUR2NMUR1OPRM1OPRD1
SCHEMBL29073046 0.97 EPHA2 (0.57) EPHA2NMUR2NMUR1OPRM1OPRD1
SCHEMBL8193601 0.95 NMUR2 (0.60) EPHA2NMUR2NMUR1OPRM1OPRD1
SCHEMBL29276555 0.92 EPHA2 (0.57) EPHA2NMUR2NMUR1OPRM1OPRD1
SCHEMBL31323240 0.91 EPHA2 (0.59) EPHA2NMUR2NMUR1OPRM1OPRD1
SCHEMBL19728630 0.90 NMUR2 (0.53) EPHA2NMUR2NMUR1OPRM1OPRD1
SCHEMBL30979614 0.89 OPRM1 (0.58) NMUR2NMUR1OPRM1OPRD1IL23R
SCHEMBL29416537 0.89 OPRM1 (0.58) NMUR2NMUR1OPRM1OPRD1IL23R
SCHEMBL17857883 0.89 NMUR2 (0.59) NMUR2NMUR1OPRM1OPRD1IL23R
SCHEMBL16321294 0.88 NMUR2 (0.55) NMUR2NMUR1OPRM1OPRD1IL23R

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 1 patent. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
CN-116773701-A Method for detecting related substances of desmopressin acetate oral solution 深圳市贝美药业有限公司 2023-09-19 — — CN disclosed
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