SCHEMBL1406331

SCHEMBL1406331

CC(C)C[C@H](N)B(O)O.O=C(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@H](Cc1cccc2ccccc12)NC(=O)N1CCOCC1

nearest known ligand 0.41

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MMP2 P08253 3/20 0.41
MMP9 P14780 3/20 0.41
MMP8 P22894 3/20 0.41
REN P00797 3/20 0.41
CTSS P25774 8/20 0.40
TACR1 P25103 1/20 0.37
PSMB5 P28074 2/20 0.37
PSMB8 P28062 1/20 0.36
CTSB P07858 2/20 0.36
CTSK P43235 2/20 0.36
CTSH P09668 1/20 0.36
CTSC P53634 1/20 0.36
CTSL P07711 1/20 0.36
KDM4E B2RXH2 1/20 0.35
ALDH1A1 P00352 1/20 0.35
TSHR P16473 1/20 0.35
HSD17B10 Q99714 1/20 0.35

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
SCHEMBL233988 0.85 MMP2 (0.48) MMP2MMP9MMP8CTSSPSMB5
SCHEMBL1406323 0.84 CTSS (0.40) MMP2MMP9MMP8RENCTSS
SCHEMBL1406197 0.79 CTSS (0.40) CTSSPSMB5PSMB8CTSBCTSL
Leucine SCHEMBL3812226 0.77 MMP2 (0.48) MMP2MMP9MMP8CTSSPSMB5
Leucine SCHEMBL2297615 0.77 MMP2 (0.49) MMP2MMP9MMP8RENCTSS
SCHEMBL9631257 0.76 POLB (0.53) MMP2MMP9MMP8CTSSTACR1
SCHEMBL1406024 0.76 CTSS (0.44) RENCTSSPSMB5PSMB8CTSB
Leucine SCHEMBL1406254 0.76 MMP2 (0.50) MMP2MMP9MMP8CTSSCTSB
SCHEMBL3469950 0.76 MMP2 (0.43) MMP2MMP9MMP8RENPSMB5
SCHEMBL1406185 0.75 GAA (0.38) MMP2MMP9MMP8TACR1PSMB5

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
EP-1355910-B1 FORMULATION OF BORONIC ACID COMPOUNDS US OF AMERICA REPRESENTED BY THE SECRETARY DEPT OF HEALTH AND HUMAN SERVICES (US) 2011-03-09 EP claimed