SCHEMBL3325560

SCHEMBL3325560

C[C@H](NC(=O)[C@H](C)N1C(=O)CCC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc2ccc(=O)oc2c1

nearest known ligand 0.43

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
TACR1 P25103 4/20 0.43
CMA1 P23946 2/20 0.42
SLC1A2 P43004 1/20 0.42
XIAP P98170 2/20 0.42
ITGB1 P05556 1/20 0.41
ITGA4 P13612 1/20 0.41
OPRM1 P35372 1/20 0.41
OPRD1 P41143 1/20 0.41
OPRK1 P41145 1/20 0.41

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
SCHEMBL1289940 0.82 CMA1 (0.54) TACR1CMA1XIAP
SCHEMBL3321719 0.80 KDM4E (0.44) CMA1OPRM1OPRD1OPRK1
SCHEMBL9540221 0.76 TACR1 (0.48) TACR1CMA1
SCHEMBL410223 0.76 FKBP4 (0.54) TACR1CMA1ITGB1ITGA4
SCHEMBL1675958 0.76 MEN1 (0.39)
SCHEMBL5833504 0.70 TACR1 (0.53) TACR1CMA1XIAPITGB1ITGA4
SCHEMBL15231898 0.70 SLC6A2 (0.59) CMA1XIAPOPRM1OPRD1OPRK1
SCHEMBL15231906 0.70 SLC6A2 (0.59) CMA1XIAPOPRM1OPRD1OPRK1
SCHEMBL15231343 0.70 SLC6A2 (0.59) CMA1XIAPOPRM1OPRD1OPRK1
SCHEMBL6057548 0.69 XIAP (0.46) CMA1XIAP

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
US-7741344-B2 Process for preparing purified S-BEL and R-BEL and compositions thereof WASHINGTON UNIVERSITY IN ST. LOUIS (US) 2010-06-22 US disclosed
US-20050181496-A1 Process for preparing purified s-bel and r-bel and compositions thereof WASHINGTON UNIVERSITY 2005-08-18 US disclosed