Ligand profile

ZINC4879885

Virtual-screening candidate from ZINC.

Bound to: VK055_2069 — purE

Via homolog UniProt P0AG18 Formula C₈H₁₂N₄O₆
Tanimoto 0.69
Mol. weight 260.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4879885
UniProt (similar protein)
P0AG18
Tanimoto
0.694
Target protein
VK055_2069

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 260.21 Da
LogP (Crippen) -2.02
H-bond donors 4
H-bond acceptors 9
TPSA 156.90 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 18
Fraction sp³ C 0.62
Formula C₈H₁₂N₄O₆

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 156.9
  • −1 ≤ LogP ≤ 5 -2.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 260.2
  • LogP ≤ 5 -2.02
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 156.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c([N+](=O)[O-])ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C8H12N4O6/c9-6-7(12(16)17)10-2-11(6)8-5(15)4(14)3(1-13)18-8/h2-5,8,13-15H,1,9H2/t3-,4+,5+,8+/m0/s1
InChIKey 
RXWCGMQQMZNSON-PQCXHMBBSA-N

Provenance

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

Method
LigQ sequence
Query
NIA
Homolog
P0AG18

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_2069.

PDB 9

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

Ligand PDB entry

ChEMBL 23

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)