Ligand profile

ZINC218535275

Virtual-screening candidate from ZINC.

Bound to: VK055_3188 — nucleotide sugar dehydrogenase family protein

Via homolog UniProt P95708 Formula C₉H₈N₂O₅
Tanimoto 0.61
Mol. weight 224.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC218535275
UniProt (similar protein)
P95708
Tanimoto
0.607
Target protein
VK055_3188

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.17 Da
LogP (Crippen) -0.41
H-bond donors 3
H-bond acceptors 4
TPSA 116.59 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.11
Formula C₉H₈N₂O₅

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 116.6
  • −1 ≤ LogP ≤ 5 -0.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.2
  • LogP ≤ 5 -0.41
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 116.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CNC(=O)c1cccc(C(=O)O)n1
InChI 
InChI=1S/C9H8N2O5/c12-7(13)4-10-8(14)5-2-1-3-6(11-5)9(15)16/h1-3H,4H2,(H,10,14)(H,12,13)(H,15,16)
InChIKey 
VOUHRQZDAJHWSZ-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
PDC
Homolog
P95708

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_3188.

PDB 4

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)