Butane

Butane

SCHEMBL9052819

CCCC.CCOC(=O)CC(=O)OCC(C)C

nearest known ligand 0.62

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Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
GAA P10253 2/20 0.62
MGAM O43451 1/20 0.62
SI P14410 1/20 0.62
MGAM2 Q2M2H8 1/20 0.62
TSHR P16473 5/20 0.45
ALDH1A1 P00352 5/20 0.41
TRPA1 O75762 1/20 0.41
MAPT P10636 2/20 0.39
SMN1; SMN2 Q16637 1/20 0.39
LMNA P02545 2/20 0.38
GPR35 Q9HC97 1/20 0.37
L3MBTL1 Q9Y468 2/20 0.37
MMP8 P22894 1/20 0.37
TDP1 Q9NUW8 1/20 0.37
CYP1A2 P05177 1/20 0.36
HSD17B10 Q99714 2/20 0.36
KDM4E B2RXH2 1/20 0.36
MAPK1 P28482 1/20 0.36

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
SCHEMBL6740870 0.96 GAA (0.68) GAAMGAMSIMGAM2TSHR
SCHEMBL21925523 0.94 GAA (0.65) GAAMGAMSIMGAM2TSHR
Butane SCHEMBL888582 0.94 TSHR (0.50) GAAMGAMSIMGAM2TSHR
SCHEMBL243431 0.87 TSHR (0.56) GAAMGAMSIMGAM2TSHR
SCHEMBL28235998 0.85 TSHR (0.50) GAAMGAMSIMGAM2TSHR
Malonic Acid Diethyl Ester SCHEMBL456196 0.84 GAA (0.88) GAAMGAMSIMGAM2TSHR
Butane SCHEMBL5526854 0.83 TSHR (0.41) GAAMGAMSIMGAM2TSHR
SCHEMBL5068761 0.83 MAPT (0.47) GAAMGAMSIMGAM2TSHR
SCHEMBL27827275 0.83 CYP1A2 (0.48) GAAMGAMSIMGAM2TSHR
Malonic Acid Diethyl Ester SCHEMBL11237858 0.82 GAA (0.75) GAAMGAMSIMGAM2ALDH1A1

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
WO-1996001806-A1 GLYCINAMIDE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THE SAME AND METHODS UTILIZING THE SAME YISSUM RESEARCH DEVELOPMENT COMPANY OF THE HEBREW UNIVERSITY OF JERUSALEM (IL) 1996-01-25 WO disclosed