SCHEMBL7326493

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

nearest known ligand 0.68

Predicted protein targets (top 9)

	gene	UniProt	supporting neighbours	confidence
▸	CXCR4	P61073	16/20	0.68

▸	CTSL	P07711	3/20	0.59

▸	CTSS	P25774	3/20	0.59

▸	CTSK	P43235	3/20	0.59

▸	CTSH	P09668	1/20	0.59

▸	NPY1R	P25929	1/20	0.55

▸	NPY2R	P49146	1/20	0.55

▸	NPY4R	P50391	1/20	0.55

▸	NPY5R	Q15761	1/20	0.55

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
SCHEMBL8183226	0.96	CXCR4 (0.66)	CXCR4CTSLCTSSCTSKCTSH
SCHEMBL7331184	0.91	CCKBR (0.56)	CXCR4CTSLCTSSCTSKCTSH
SCHEMBL30431356	0.89	CXCR4 (0.66)	CXCR4CTSLCTSSCTSKCTSH
SCHEMBL30978822	0.87	CXCR4 (0.60)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL31665985	0.86	CXCR4 (0.64)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL7327253	0.86	CCKBR (0.56)	CXCR4CTSLCTSSCTSKCTSH
SCHEMBL30788337	0.85	CXCR4 (0.62)	CXCR4CTSLCTSSCTSKCTSH
SCHEMBL5710723	0.85	CXCR4 (0.66)	CXCR4NPY1RNPY2RNPY4RNPY5R
SCHEMBL30381291	0.85	KISS1R (0.56)	CXCR4CTSLCTSSCTSKCTSH
SCHEMBL31194149	0.85	KISS1R (0.62)	CXCR4CTSLCTSSCTSKCTSH

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