SCHEMBL7738196

SCHEMBL7738196

CC(C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OCCCNC(=O)CC[C@H](N)C(=O)NCCCOc3ccc(C[C@H]4NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC4=O)cc3)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O

nearest known ligand 0.50

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
PLAU P00749 2/20 0.50
ITGB3 P05106 5/20 0.49
ITGAV P06756 5/20 0.49
ITGB1 P05556 4/20 0.49
ITGA5 P08648 4/20 0.49
ITGB5 P18084 2/20 0.49
CTSG P08311 2/20 0.48
KEAP1 Q14145 1/20 0.47
NFE2L2 Q16236 1/20 0.47
NNMT P40261 1/20 0.46
KDM4A O75164 1/20 0.46
KLKB1 P03952 1/20 0.46
ALB P02768 1/20 0.44
KRAS P01116 1/20 0.44
ELANE P08246 2/20 0.44
ITGB6 P18564 1/20 0.44
ITGB8 P26012 1/20 0.44

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
SCHEMBL7744371 0.90 ITGB3 (0.52) PLAUITGB3ITGAVITGB1ITGA5
SCHEMBL14585785 0.89 PLAU (0.42) PLAUITGB3ITGAVITGB1ITGA5
SCHEMBL7744062 0.88 ITGB3 (0.54) PLAUITGB3ITGAVITGB1ITGA5
SCHEMBL7743645 0.88 ITGB3 (0.54) PLAUITGB3ITGAVITGB1ITGA5
SCHEMBL14585801 0.88 ITGB3 (0.54) PLAUITGB3ITGAVITGB1ITGA5
SCHEMBL7746264 0.87 ITGB3 (0.47) PLAUITGB3ITGAVITGB1ITGA5
SCHEMBL14615578 0.86 ITGB3 (0.48) PLAUITGB3ITGAVITGB1ITGA5
SCHEMBL7743670 0.86 ITGB3 (0.56) ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL22970321 0.86 ITGB3 (0.56) ITGB3ITGAVITGB1ITGA5ITGB5
SCHEMBL7744260 0.86 ITGB3 (0.56) 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