Ligand profile

ZINC19857527

Virtual-screening candidate from ZINC.

Bound to: VK055_4689 — uracil phosphoribosyltransferase

Via homolog UniProt Q26998 Formula C₇H₅F₆N₃O₂
Tanimoto 0.50
Mol. weight 277.12 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19857527
UniProt (similar protein)
Q26998
Tanimoto
0.500
Target protein
VK055_4689

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 277.12 Da
LogP (Crippen) 0.34
H-bond donors 3
H-bond acceptors 3
TPSA 91.74 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.43
Formula C₇H₅F₆N₃O₂

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 91.7
  • −1 ≤ LogP ≤ 5 0.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 277.1
  • LogP ≤ 5 0.34
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(c1c[nH]c(=O)[nH]c1=O)(C(F)(F)F)C(F)(F)F
InChI 
InChI=1S/C7H5F6N3O2/c8-6(9,10)5(14,7(11,12)13)2-1-15-4(18)16-3(2)17/h1H,14H2,(H2,15,16,17,18)
InChIKey 
GZXQINNNHWWHCY-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
URF
Homolog
Q26998

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4689.

PDB 2

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

Ligand PDB entry

ZINC 1

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

Compound Similarity (Tanimoto)