SCHEMBL7400813

SCHEMBL7400813

CC(C)[C@H](N)C(=O)NCCC(=O)O

nearest known ligand 0.59

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ECE1 P42892 4/20 0.59
GABRP O00591 2/20 0.43
GABRD O14764 2/20 0.43
GABRA1 P14867 2/20 0.43
GABRB1 P18505 2/20 0.43
GABRG2 P18507 2/20 0.43
GABRB3 P28472 2/20 0.43
GABRA5 P31644 2/20 0.43
GABRA3 P34903 2/20 0.43
GABRA2 P47869 2/20 0.43
GABRB2 P47870 2/20 0.43
GABRA4 P48169 2/20 0.43
GABRE P78334 2/20 0.43
GABRA6 Q16445 2/20 0.43
GABRG1 Q8N1C3 2/20 0.43
GABRG3 Q99928 2/20 0.43
GABRQ Q9UN88 2/20 0.43
SLC7A5 Q01650 1/20 0.43
DPP4 P27487 2/20 0.41
DPP8 Q6V1X1 2/20 0.41

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
SCHEMBL4737410 0.89 ECE1 (0.47) ECE1GABRPGABRDGABRA1GABRB1
SCHEMBL4737412 0.89 ECE1 (0.47) ECE1GABRPGABRDGABRA1GABRB1
SCHEMBL26832114 0.88 ECE1 (0.54) ECE1GABRPGABRDGABRA1GABRB1
SCHEMBL10364556 0.84 ECE1 (0.50) ECE1SLC7A5DPP4DPP8DPP9
SCHEMBL10364554 0.84 ECE1 (0.50) ECE1SLC7A5DPP4DPP8DPP9
SCHEMBL29360302 0.83 ECE1 (0.58) ECE1GABRPGABRDGABRA1GABRB1
SCHEMBL7290633 0.83 ECE1 (0.58) ECE1GABRPGABRDGABRA1GABRB1
SCHEMBL7290638 0.83 ECE1 (0.58) ECE1GABRPGABRDGABRA1GABRB1
Acetic Acid SCHEMBL31276783 0.83 SLC7A5 (0.46) ECE1SLC7A5DPP4DPP8DPP9
SCHEMBL10448209 0.83 ECE1 (0.50) ECE1GABRPGABRDGABRA1GABRB1

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
US-5504070-A ADMINISTERING OLIGOPEPTIDES, PHOSPHONATES AND MODIFIED AMINO ACIDS AS INHIBITORS BERLEX LABORATORIES, INC. (US) 1996-04-02 US disclosed
WO-1993011154-A1 INHIBITORS OF THE CONVERSION OF BIG ENDOTHELIN TO ENDOTHELIN BERLEX LABORATORIES, INC. (US) 1993-06-10 WO disclosed