SCHEMBL19749465

CCCC[C@H]1C(=O)N(C)CC(=O)NC(CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N2C[C@H](N)C[C@H]2C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccccc2)C(=O)N1C

nearest known ligand 0.71

Predicted protein targets (top 7)

	gene	UniProt	supporting neighbours	confidence
▸	CD274	Q9NZQ7	9/20	0.71

▸	PDCD1	Q15116	7/20	0.71

▸	CIB1	Q99828	4/20	0.56

▸	KLKB1	P03952	4/20	0.53

▸	ROR1	Q01973	1/20	0.49

▸	PCSK9	Q8NBP7	1/20	0.49

▸	CTSG	P08311	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
SCHEMBL16128814	1.00	CD274 (0.71)	CD274PDCD1CIB1KLKB1ROR1
SCHEMBL19819542	0.99	CD274 (0.70)	CD274PDCD1CIB1KLKB1ROR1
SCHEMBL19749570	0.96	CD274 (0.74)	CD274PDCD1CIB1KLKB1ROR1
SCHEMBL16128526	0.96	CD274 (0.74)	CD274PDCD1CIB1KLKB1ROR1
SCHEMBL19749471	0.96	CD274 (0.71)	CD274PDCD1CIB1KLKB1ROR1
SCHEMBL16128503	0.96	CD274 (0.71)	CD274PDCD1CIB1KLKB1ROR1
SCHEMBL16128435	0.96	CD274 (0.71)	CD274PDCD1CIB1KLKB1ROR1
SCHEMBL19749588	0.95	CD274 (0.77)	CD274PDCD1CIB1KLKB1ROR1
SCHEMBL17810723	0.95	CD274 (0.77)	CD274PDCD1CIB1KLKB1ROR1
SCHEMBL19819600	0.95	CD274 (0.78)	CD274PDCD1CIB1KLKB1ROR1

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-9850283-B2	Macrocyclic inhibitors of the PD-1/PD-L1 and CD80(B7-1)/PD-L1 protein/protein interactions	BRISTOL-MYERS SQUIBB COMPANY (US)	2017-12-26	—	—	US	disclosed