Ligand profile

ZINC34268101

Virtual-screening candidate from ZINC.

Bound to: KP13_03141 — Uridine kinase

Via homolog UniProt Q9BZX2 Formula C₉H₁₁N₅O₅
Tanimoto 0.85
Mol. weight 269.22 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34268101
UniProt (similar protein)
Q9BZX2
Tanimoto
0.848
Target protein
KP13_03141

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 269.22 Da
LogP (Crippen) -1.53
H-bond donors 3
H-bond acceptors 7
TPSA 153.31 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 19
Fraction sp³ C 0.56
Formula C₉H₁₁N₅O₅

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 153.3
  • −1 ≤ LogP ≤ 5 -1.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 269.2
  • LogP ≤ 5 -1.53
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 153.3
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 
[N-]=[N+]=N[C@@H]1[C@H](CO)O[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1O
InChI 
InChI=1S/C9H11N5O5/c10-13-12-6-4(3-15)19-8(7(6)17)14-2-1-5(16)11-9(14)18/h1-2,4,6-8,15,17H,3H2,(H,11,16,18)/t4-,6+,7+,8-/m0/s1
InChIKey 
WQBCHXWMHQMQKW-IHBLQFBFSA-N

Provenance

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

Method
LigQ nearest_k
Query
UZ0
Homolog
Q9BZX2

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 12

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 49

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

Compound Similarity (Tanimoto)