SCHEMBL7738281

SCHEMBL7738281

N=C(N)NCCC[C@@H]1NC(=O)C(CCCCNC(=O)CCC(NC(=O)[C@@H](N)Cc2ccccc2)C(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O

nearest known ligand 0.52

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 3/20 0.52
ITGAV P06756 3/20 0.52
ITGB1 P05556 1/20 0.52
ITGA5 P08648 1/20 0.52
ALB P02768 1/20 0.49
ITGB5 P18084 1/20 0.48
KEAP1 Q14145 1/20 0.46
NFE2L2 Q16236 1/20 0.46
TPSAB1 Q15661 4/20 0.45
MC4R P32245 8/20 0.45
MC5R P33032 8/20 0.45
MC3R P41968 8/20 0.45
MC1R Q01726 8/20 0.45
FURIN P09958 1/20 0.45

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
SCHEMBL8363718 0.94 ALB (0.46) ITGB3ITGAVITGB1ITGA5ALB
SCHEMBL7743670 0.91 ITGB3 (0.56) ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL7744260 0.91 ITGB3 (0.56) ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL19981446 0.91 ITGB3 (0.56) ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL22970321 0.91 ITGB3 (0.56) ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL14585795 0.89 ITGB3 (0.52) ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL7744368 0.88 ITGB3 (0.51) ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL8365736 0.88 ITGB3 (0.51) ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL15160289 0.86 ITGB3 (0.47) ITGB3ITGAVITGB1ITGA5ALB
SCHEMBL24253223 0.86 ITGB3 (0.58) ITGB3ITGAVITGB1ITGA5ITGB5

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
US-6537520-B1 Diagnosis and treatment of cancer; kit containing compound having peptide or peptidomimetic functionality that binds to a alpha v beta 3 receptor linked to a chelator BRISTOL-MYERS SQUIBB PHARMA COMPANY 2003-03-25 US disclosed