1,3-Butanediol

1,3-Butanediol

SCHEMBL11041309

CC(C)C(=O)O.CC(C)C(=O)O.CC(O)CCO

nearest known ligand 0.53

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
TP53 P04637 1/20 0.43
TDP1 Q9NUW8 2/20 0.38
ALDH1A1 P00352 1/20 0.38
OR51E2 Q9H255 1/20 0.38
GABRP O00591 2/20 0.37
GABRD O14764 2/20 0.37
GABRA1 P14867 2/20 0.37
GABRB1 P18505 2/20 0.37
GABRG2 P18507 2/20 0.37
GABRB3 P28472 2/20 0.37
GABRA5 P31644 2/20 0.37
GABRA3 P34903 2/20 0.37
GABRA2 P47869 2/20 0.37
GABRB2 P47870 2/20 0.37
GABRA4 P48169 2/20 0.37
GABRE P78334 2/20 0.37
GABRA6 Q16445 2/20 0.37
GABRG1 Q8N1C3 2/20 0.37
GABRG3 Q99928 2/20 0.37
GABRQ Q9UN88 2/20 0.37

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
Lactic Acid SCHEMBL10632947 0.90 TP53 (0.58) TP53TDP1ALDH1A1OR51E2GABRP
1,3-Butanediol SCHEMBL587367 0.89 TDP1 (0.42) TP53TDP1ALDH1A1OR51E2GABRP
1,3-Butanediol SCHEMBL9486917 0.86 TDP1 (0.40) TP53TDP1ALDH1A1OR51E2GABRP
1,3-Butanediol SCHEMBL27552678 0.86 TDP1 (0.40) TP53TDP1ALDH1A1OR51E2GABRP
1,3-Butanediol SCHEMBL29094771 0.86 TDP1 (0.40) TP53TDP1ALDH1A1OR51E2GABRP
1,3-Butanediol SCHEMBL2195943 0.86 TDP1 (0.40) TP53TDP1ALDH1A1OR51E2GABRP
1,3-Butanediol SCHEMBL6003519 0.85 RNPEP (0.39) TP53TDP1ALDH1A1OR51E2GABRP
1,3-Butanediol SCHEMBL27943842 0.83 TDP1 (0.42) TP53TDP1ALDH1A1GABRPGABRD
1,3-Butanediol SCHEMBL227565 0.83
1,3-Butanediol SCHEMBL3427715 0.83 TDP1 (0.53) TDP1ALDH1A1

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 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-4455402-A (Meth)acrylate film-forming polymers prepared with an in process coalescent ROHM AND HAAS COMPANY (US) 1984-06-19 US claimed
EP-0026982-A1 Coating compositions containing mono- or diester coalescing agents and a substrate coated therewith ROHM AND HAAS COMPANY (US) 1981-04-15 EP claimed
US-4455402-A (Meth)acrylate film-forming polymers prepared with an in process coalescent ROHM AND HAAS COMPANY (US) 1984-06-19 US disclosed