SCHEMBL21548422

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)N2CCCC[C@H]2C(=O)N[C@H](CC(=O)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)NC(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](CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1C

nearest known ligand 0.63

Predicted protein targets (top 7)

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

▸	PDCD1	Q15116	7/20	0.58

▸	CIB1	Q99828	4/20	0.51

▸	KLKB1	P03952	4/20	0.51

▸	CTSG	P08311	1/20	0.47

▸	EPHA2	P29317	1/20	0.47

▸	KRAS	P01116	1/20	0.47

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
SCHEMBL19345596	1.00	CD274 (0.63)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19340355	0.99	CD274 (0.61)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19345171	0.98	CD274 (0.61)	CD274PDCD1CIB1KLKB1EPHA2
SCHEMBL19345102	0.98	CD274 (0.66)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19345381	0.97	CD274 (0.60)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL21548543	0.97	CD274 (0.61)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19345180	0.97	CD274 (0.61)	CD274PDCD1CIB1KLKB1CTSG
SCHEMBL19340326	0.97	CD274 (0.62)	CD274PDCD1CIB1KLKB1EPHA2
SCHEMBL19340351	0.96	CD274 (0.59)	CD274PDCD1CIB1KLKB1EPHA2
SCHEMBL19345641	0.96	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