SCHEMBL2007774

SCHEMBL2007774

CCCC[C@H]1CCC[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O[C@@H](CC3CCCCC3)C(=O)OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H]1O[C@@H]1O[C@H](C)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
SELE P16581 4/20 0.44
PTPN1 P18031 11/20 0.37
CDC25B P30305 8/20 0.37
PTPN2 P17706 6/20 0.37
PTPN11 Q06124 5/20 0.37
PTPN6 P29350 4/20 0.36
SSTR1 P30872 1/20 0.35
SSTR2 P30874 1/20 0.35
SSTR4 P31391 1/20 0.35
SSTR3 P32745 1/20 0.35
SSTR5 P35346 1/20 0.35
NT5E P21589 1/20 0.34

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
SCHEMBL2007771 1.00 SELE (0.44) SELEPTPN1CDC25BPTPN2PTPN11
SCHEMBL2009282 0.91 SELE (0.42) SELEPTPN1CDC25BPTPN2PTPN11
SCHEMBL2009280 0.91 SELE (0.42) SELEPTPN1CDC25BPTPN2PTPN11
SCHEMBL14932018 0.90 SELE (0.52) SELENT5E
SCHEMBL14932017 0.90 SELE (0.52) SELENT5E
SCHEMBL11898820 0.90 SELE (0.52) SELENT5E
SCHEMBL2008985 0.88 SELE (0.40) SELEPTPN1CDC25BPTPN2PTPN11
SCHEMBL2008982 0.88 SELE (0.40) SELEPTPN1CDC25BPTPN2PTPN11
SCHEMBL11982149 0.87 SELE (0.51) SELE
SCHEMBL2012324 0.85 PTPN1 (0.39) SELEPTPN1CDC25BPTPN2PTPN11

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
US-7964569-B2 Oligosaccharide mimetics such as {(1R,2R,3S)-2-[(6-Deoxy- alpha -L-Galactopyranosyl)Oxy]-3-Ethyl-Cyclohex-1-yl}2-O-Benzoyl-3-O-[(1S)-1-Carboxy-2-Cyclohexyl-Ethyl]- beta -D-Galactopyranoside GLYCOMIMETICS, INC. (US) 2011-06-21 US disclosed