SCHEMBL7327253

C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O

nearest known ligand 0.56

Predicted protein targets (top 12)

	gene	UniProt	supporting neighbours	confidence
▸	CCKBR	P32239	1/20	0.56

▸	CXCL8	P10145	10/20	0.55

▸	DPP3	Q9NY33	1/20	0.54

▸	CAPN1	P07384	2/20	0.54

▸	CTSB	P07858	2/20	0.54

▸	CTSL	P07711	2/20	0.54

▸	CTSS	P25774	2/20	0.54

▸	CTSK	P43235	2/20	0.54

▸	CTSH	P09668	1/20	0.54

▸	CXCR4	P61073	1/20	0.53

▸	KISS1R	Q969F8	2/20	0.53

▸	ERBB2	P04626	1/20	0.52

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
SCHEMBL7331184	0.93	CCKBR (0.56)	CCKBRCXCL8CAPN1CTSBCTSL
SCHEMBL8182752	0.88	ERBB2 (0.64)	CCKBRKISS1RERBB2
SCHEMBL8177928	0.88	CXCL8 (0.50)	CCKBRCXCL8DPP3CTSLCTSS
SCHEMBL7329450	0.88	ERBB2 (0.64)	CCKBRKISS1RERBB2
SCHEMBL7324578	0.86	ERBB2 (0.64)	CCKBRKISS1RERBB2
SCHEMBL8183226	0.86	CXCR4 (0.66)	CTSLCTSSCTSKCTSHCXCR4
SCHEMBL8176243	0.86	CXCL8 (0.59)	CCKBRCXCL8CAPN1CTSBCXCR4
SCHEMBL7326493	0.86	CXCR4 (0.68)	CTSLCTSSCTSKCTSHCXCR4
SCHEMBL8182763	0.86	ERBB2 (0.67)	CCKBRKISS1RERBB2
SCHEMBL31475675	0.83	CTSL (0.60)	CCKBRCXCL8DPP3CTSLCTSS

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 2 patents. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
EP-0602194-A1	PEPTIDE INHIBITORS OF INFLAMMATION MEDIATED BY SELECTINS	CENTOCOR, INC. (US)	1994-06-22	—	—	EP	disclosed
WO-1994004568-A1	PEPTIDE INHIBITORS OF INFLAMMATION MEDIATED BY SELECTINS	CENTOCOR, INC. (US)	1994-03-03	—	—	WO	disclosed