Ligand profile

UZR

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_03141 — Uridine kinase

Via homolog PDB 6n53 UniProt Q9BZX2 Formula C₉H₁₃N₅O₈P⁺
Mol. weight 350.20 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
UZR
PDB
6n53
UniProt (similar protein)
Q9BZX2
Target protein
KP13_03141

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.20 Da
LogP (Crippen) -2.18
H-bond donors 5
H-bond acceptors 9
TPSA 201.39 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 23
Fraction sp³ C 0.56
Formula C₉H₁₃N₅O₈P⁺

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 201.4
  • −1 ≤ LogP ≤ 5 -2.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 350.2
  • LogP ≤ 5 -2.18
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 201.4
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)N=[N+]=N
InChI 
InChI=1S/C9H12N5O8P/c10-13-12-6-7(16)4(3-21-23(18,19)20)22-8(6)14-2-1-5(15)11-9(14)17/h1-2,4,6-8,10,16H,3H2,(H2-,11,15,17,18,19,20)/p+1/t4-,6-,7-,8-/m1/s1
InChIKey 
FKBDCNLBVFTTRL-XVFCMESISA-O

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00485

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03141.

PDB 11

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)