Benzene

Benzene

SCHEMBL28801026

CC(C)=CCC/C(C)=C/COC=O.c1ccccc1

nearest known ligand 0.56

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Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 2/20 0.56
ALOX15 P16050 2/20 0.56
FNTA P49354 6/20 0.53
FNTB P49356 4/20 0.53
TRPV1 Q8NER1 2/20 0.51
KMT2A Q03164 2/20 0.50
KDM4E B2RXH2 1/20 0.47
ATM Q13315 1/20 0.47
MEN1 O00255 1/20 0.47
CYP3A4 P08684 1/20 0.47
NFE2L2 Q16236 1/20 0.47
PGGT1B P53609 2/20 0.46

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
SCHEMBL226427 0.94 ALDH1A1 (0.61) ALDH1A1ALOX15FNTAFNTBKMT2A
SCHEMBL1865865 0.94 ALDH1A1 (0.61) ALDH1A1ALOX15FNTAFNTBKMT2A
SCHEMBL1865864 0.94 ALDH1A1 (0.61) ALDH1A1ALOX15FNTAFNTBKMT2A
SCHEMBL226426 0.94 ALDH1A1 (0.61) ALDH1A1ALOX15FNTAFNTBKMT2A
SCHEMBL2822047 0.94 ALDH1A1 (0.61) ALDH1A1ALOX15FNTAFNTBKMT2A
SCHEMBL9176140 0.93 ALDH1A1 (0.59) ALDH1A1ALOX15FNTAFNTBKMT2A
SCHEMBL3031314 0.93 ALDH1A1 (0.59) ALDH1A1ALOX15FNTAFNTBKMT2A
SCHEMBL14467010 0.93 ALDH1A1 (0.59) ALDH1A1ALOX15FNTAFNTBKMT2A
SCHEMBL17189797 0.93 ALDH1A1 (0.59) ALDH1A1ALOX15FNTAFNTBKMT2A
SCHEMBL9784594 0.93 ALDH1A1 (0.59) ALDH1A1ALOX15FNTAFNTBKMT2A

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
CN-102716049-A Preparation method for rose-scent-type floral water YAOHUA ZHANG 2012-10-10 CN disclosed
CN-102715215-A Preparation method for milk flavor for cake YAOHUA ZHANG 2012-10-10 CN disclosed