SCHEMBL21548431

CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CCC(=O)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C

nearest known ligand 0.63

Predicted protein targets (top 9)

	gene	UniProt	supporting neighbours	confidence
▸	CD274	Q9NZQ7	9/20	0.63

▸	PDCD1	Q15116	7/20	0.59

▸	CIB1	Q99828	4/20	0.55

▸	KLKB1	P03952	2/20	0.49

▸	CTSG	P08311	1/20	0.47

▸	KLK5	Q9Y337	1/20	0.45

▸	EPHA2	P29317	1/20	0.45

▸	LDLR	P01130	2/20	0.45

▸	PCSK9	Q8NBP7	2/20	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.

Compound	similarity	top predicted	shared targets
SCHEMBL19345169	0.99	CD274 (0.62)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19345192	0.99	CD274 (0.62)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19345630	0.98	CD274 (0.61)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL21548543	0.98	CD274 (0.61)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19345180	0.98	CD274 (0.61)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19345265	0.98	CD274 (0.65)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19345200	0.98	CD274 (0.61)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19754482	0.98	CD274 (0.61)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19345641	0.98	CD274 (0.62)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19754486	0.98	CD274 (0.62)	CD274PDCD1CIB1KLKB1CTSG

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.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
EP-3191113-B1	MACROCYCLIC INHIBITORS OF THE PD-1/PD-L1 AND CD80 (B7-1)/PD-L1 PROTEIN/PROTEIN INTERACTIONS	BRISTOL MYERS SQUIBB CO (US)	2019-11-06	—	—	EP	disclosed