Ligand profile

ZINC4830849

Virtual-screening candidate from ZINC.

Bound to: VK055_5132 — AMP nucleosidase

Via homolog UniProt P0AE12 Formula C₁₀H₁₃N₅O₅
Tanimoto 0.50
Mol. weight 283.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4830849
UniProt (similar protein)
P0AE12
Tanimoto
0.500
Target protein
VK055_5132

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 283.24 Da
LogP (Crippen) -2.67
H-bond donors 5
H-bond acceptors 8
TPSA 164.45 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.50
Formula C₁₀H₁₃N₅O₅

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 164.5
  • −1 ≤ LogP ≤ 5 -2.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 283.2
  • LogP ≤ 5 -2.67
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 164.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c2[nH]nc([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2nc[n+]1[O-]
InChI 
InChI=1S/C10H13N5O5/c11-10-6-4(12-2-15(10)19)5(13-14-6)9-8(18)7(17)3(1-16)20-9/h2-3,7-9,16-18H,1,11H2,(H,13,14)/t3-,7+,8+,9-/m0/s1
InChIKey 
HZMOFMRIURBVFZ-JXZMSUHUSA-N

Provenance

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

Method
LigQ nearest_k
Query
FMP
Homolog
P0AE12

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_5132.

PDB 1

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

Ligand PDB entry

ZINC 30

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

Compound Similarity (Tanimoto)