SCHEMBL19819486

CCCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)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(N)=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](CO)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N1C

nearest known ligand 0.66

Predicted protein targets (top 6)

	gene	UniProt	supporting neighbours	confidence
▸	CD274	Q9NZQ7	9/20	0.66

▸	PDCD1	Q15116	7/20	0.63

▸	KLKB1	P03952	5/20	0.52

▸	CIB1	Q99828	4/20	0.49

▸	EPHA2	P29317	1/20	0.49

▸	PCSK9	Q8NBP7	1/20	0.48

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
SCHEMBL17810437	0.99	CD274 (0.67)	CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL16128657	0.97	CD274 (0.66)	CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL16128596	0.97	CD274 (0.68)	CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL17810436	0.96	CD274 (0.70)	CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL16140588	0.96	CD274 (0.69)	CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL16140591	0.96	CD274 (0.60)	CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL19340955	0.95	CD274 (0.70)	CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL19340950	0.95	CD274 (0.70)	CD274PDCD1KLKB1CIB1EPHA2
SCHEMBL16140549	0.95	CD274 (0.71)	CD274PDCD1KLKB1CIB1PCSK9
SCHEMBL19340963	0.95	CD274 (0.68)	CD274PDCD1KLKB1CIB1EPHA2

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
US-9879046-B2	Macrocyclic inhibitors of the PD-1/PD-L1 and CD80(B7-1)/PD-L1 protein/protein interactions	BRISTOL-MYERS SQUIBB COMPANY (US)	2018-01-30	—	—	US	disclosed