Ligand profile

ZINC4705962

Virtual-screening candidate from ZINC.

Bound to: VK055_2874 — 3-keto-L-gulonate 6-phosphate decarboxylase

Via homolog UniProt O29333 Formula C₈H₁₂N₃O₉P
Tanimoto 0.62
Mol. weight 325.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4705962
UniProt (similar protein)
O29333
Tanimoto
0.623
Target protein
VK055_2874

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 325.17 Da
LogP (Crippen) -3.34
H-bond donors 5
H-bond acceptors 9
TPSA 184.20 Ų
Rotatable bonds 4
Aromatic rings 1 / 2
Heavy atoms 21
Fraction sp³ C 0.62
Formula C₈H₁₂N₃O₉P

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 184.2
  • −1 ≤ LogP ≤ 5 -3.34
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 325.2
  • LogP ≤ 5 -3.34
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 184.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1cnn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChI 
InChI=1S/C8H12N3O9P/c12-4-1-9-11(8(15)10-4)7-6(14)5(13)3(20-7)2-19-21(16,17)18/h1,3,5-7,13-14H,2H2,(H,10,12,15)(H2,16,17,18)/t3-,5+,6+,7+/m0/s1
InChIKey 
LRVZOSYMNMNQFR-UISOVIGQSA-N

Provenance

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

Method
LigQ nearest_k
Query
BMP
Homolog
O29333

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_2874.

PDB 8

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)