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Gossypol Acetic Acid

Gossypol Acetic Acid

SCHEMBL29699445

CC(=O)Oc1c(OC(C)=O)c(C=O)c2c(OC(C)=O)c(-c3c(C)cc4c(C(C)C)c(OC(C)=O)c(OC(C)=O)c(C=O)c4c3OC(C)=O)c(C)cc2c1C(C)C

nearest known ligand 0.64

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Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ AKR1B1 P15121 15/20 0.64
▸ LDHA P00338 3/20 0.56
▸ LDHB P07195 3/20 0.56
▸ MCL1 Q07820 4/20 0.52
▸ KDM4E B2RXH2 2/20 0.52
▸ MEN1 O00255 2/20 0.52
▸ NPC1 O15118 2/20 0.52
▸ USP2 O75604 2/20 0.52
▸ ALDH1A1 P00352 2/20 0.52
▸ LMNA P02545 2/20 0.52
▸ POLB P06746 2/20 0.52
▸ GAA P10253 2/20 0.52
▸ MAPT P10636 2/20 0.52
▸ THRB P10828 2/20 0.52
▸ HPGD P15428 2/20 0.52
▸ ALOX12 P18054 2/20 0.52
▸ MAPK1 P28482 2/20 0.52
▸ BLM P54132 2/20 0.52
▸ KMT2A Q03164 2/20 0.52
▸ SMN1; SMN2 Q16637 2/20 0.52

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
Gossypol Acetic Acid SCHEMBL31607468 1.00 AKR1B1 (0.64) AKR1B1LDHALDHBMCL1KDM4E
SCHEMBL31512468 0.90 AKR1B1 (0.65) AKR1B1LDHALDHBMCL1KDM4E
SCHEMBL1150308 0.84 MCL1 (0.76) AKR1B1LDHALDHBMCL1KDM4E
SCHEMBL22700465 0.84 AKR1B1 (0.47) AKR1B1LDHALDHBMCL1KDM4E
SCHEMBL22700394 0.76 MCL1 (0.69) AKR1B1LDHALDHBMCL1KDM4E
SCHEMBL2622253 0.73 AKR1B1 (1.00) AKR1B1LDHALDHBMCL1KDM4E
SCHEMBL2622264 0.73 AKR1B1 (1.00) AKR1B1LDHALDHBMCL1KDM4E
SCHEMBL2622250 0.72 AKR1B1 (0.66) AKR1B1LDHALDHBMCL1KDM4E
SCHEMBL22700470 0.70 AKR1B1 (0.85) AKR1B1LDHALDHBMCL1KDM4E
6,6'-Methoxygossypol SCHEMBL2622265 0.70 AKR1B1 (1.00) AKR1B1LDHALDHBMCL1KDM4E

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-110586195-B Chiral catalyst and preparation method and application thereof 成都信立诺医药科技有限公司 2022-06-14 — — CN claimed
CN-110586195-B Chiral catalyst and preparation method and application thereof 成都信立诺医药科技有限公司 2022-06-14 — — CN disclosed
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