SCHEMBL9114918

SCHEMBL9114918

CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O

nearest known ligand 0.69

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
MAGI3 Q5TCQ9 1/20 0.69
EDNRA P25101 1/20 0.54
KMT2A Q03164 1/20 0.51
L3MBTL1 Q9Y468 1/20 0.51
ACE P12821 2/20 0.51
ECE1 P42892 5/20 0.50
GHSR Q92847 1/20 0.48
ERBB2 P04626 1/20 0.47
MMP1 P03956 1/20 0.47
MMP3 P08254 1/20 0.47
MMP9 P14780 1/20 0.47
MMP8 P22894 1/20 0.47
CASP1 P29466 1/20 0.47
CASP3 P42574 1/20 0.47
CASP4 P49662 1/20 0.47
CASP5 P51878 1/20 0.47
CASP7 P55210 1/20 0.47
CASP9 P55211 1/20 0.47
CASP6 P55212 1/20 0.47
CASP8 Q14790 1/20 0.47

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
SCHEMBL9141715 1.00 MAGI3 (0.69) MAGI3EDNRAKMT2AL3MBTL1ACE
SCHEMBL9114908 1.00 MAGI3 (0.69) MAGI3EDNRAKMT2AL3MBTL1ACE
SCHEMBL9141706 1.00 MAGI3 (0.69) MAGI3EDNRAKMT2AL3MBTL1ACE
SCHEMBL9110690 0.94 MAGI3 (0.65) MAGI3EDNRAKMT2AL3MBTL1ACE
SCHEMBL9143425 0.94 MAGI3 (0.65) MAGI3EDNRAKMT2AL3MBTL1ACE
SCHEMBL9143412 0.94 MAGI3 (0.65) MAGI3EDNRAKMT2AL3MBTL1ACE
SCHEMBL9110705 0.94 MAGI3 (0.65) MAGI3EDNRAKMT2AL3MBTL1ACE
SCHEMBL30051105 0.89 ACE (0.56) MAGI3EDNRAKMT2AL3MBTL1ACE
SCHEMBL30051825 0.89 ACE (0.64) EDNRAKMT2AL3MBTL1ACEECE1
SCHEMBL38664666 0.88 MAGI3 (0.57) MAGI3EDNRAKMT2AL3MBTL1ACE

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5464935-A Peptide inhibitors of selectin binding CENTOCOR, INC. (US) 1995-11-07 US disclosed
EP-0652897-A4 PEPTIDE INHIBITORS OF SELECTIN BINDING. CENTOCOR INC (US) 1995-09-20 EP disclosed
EP-0652897-A1 PEPTIDE INHIBITORS OF SELECTIN BINDING CENTOCOR INC. (US) 1995-05-17 EP disclosed
WO-1993024527-A1 PEPTIDE INHIBITORS OF SELECTIN BINDING CENTOCOR, INC. (US) 1993-12-09 WO disclosed