Butadiene

Butadiene

SCHEMBL29023919

C=C(C)c1ccccc1.C=CC=C.N#CC=CC=Cc1ccccc1

nearest known ligand 0.46

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 2/20 0.43
MAOB P27338 2/20 0.40
MCL1 Q07820 1/20 0.35
HDAC3 O15379 2/20 0.34
HDAC4 P56524 2/20 0.34
HDAC1 Q13547 2/20 0.34
HDAC7 Q8WUI4 2/20 0.34
HDAC2 Q92769 2/20 0.34
HDAC10 Q969S8 2/20 0.34
HDAC11 Q96DB2 2/20 0.34
HDAC8 Q9BY41 2/20 0.34
HDAC6 Q9UBN7 2/20 0.34
HDAC9 Q9UKV0 2/20 0.34
HDAC5 Q9UQL6 2/20 0.34
GLA P06280 1/20 0.33
TDP1 Q9NUW8 1/20 0.33
LMNA P02545 6/20 0.33
MAPT P10636 5/20 0.33
ALDH1A1 P00352 5/20 0.33
HPGD P15428 2/20 0.33

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
SCHEMBL1034440 0.96 CYP3A4 (0.46) CYP3A4MAOBMCL1HDAC3HDAC4
Methacrylic Acid SCHEMBL1035064 0.89 CYP3A4 (0.41) CYP3A4MAOBMCL1HDAC3HDAC4
Butadiene SCHEMBL116599 0.86 MAOB (0.54) CYP3A4MAOBMCL1HDAC3HDAC4
Butadiene SCHEMBL27850381 0.86 MAOB (0.54) CYP3A4MAOBMCL1HDAC3HDAC4
Methacrylic Acid SCHEMBL863641 0.86 CYP3A4 (0.43) CYP3A4MAOBMCL1HDAC3HDAC4
SCHEMBL6013130 0.85 CYP3A4 (0.47) CYP3A4MAOBMCL1HDAC3HDAC4
SCHEMBL11130616 0.83 LMNA (0.45) CYP3A4MAOBMCL1HDAC3HDAC4
Butadiene SCHEMBL11243540 0.83 MAOB (0.47) CYP3A4MAOBMCL1HDAC3HDAC4
SCHEMBL11421186 0.83 CYP3A4 (0.49) CYP3A4MAOBMCL1HDAC3HDAC4
Acrylonitrile SCHEMBL8948878 0.83 MAOB (0.50) CYP3A4MAOBMCL1HDAC3HDAC4

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
CN-116323797-A Thermoplastic resin composition and molded article formed from the same 东丽株式会社 2023-06-23 CN disclosed