Ligand profile

ZINC8659463

Virtual-screening candidate from ZINC.

Bound to: VK055_5132 — AMP nucleosidase

Via homolog UniProt P0AE12 Formula C₈H₁₃N₄O₈P
Tanimoto 0.50
Mol. weight 324.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8659463
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 324.19 Da
LogP (Crippen) -2.83
H-bond donors 6
H-bond acceptors 8
TPSA 201.11 Ų
Rotatable bonds 5
Aromatic rings 1 / 2
Heavy atoms 21
Fraction sp³ C 0.62
Formula C₈H₁₃N₄O₈P

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 201.1
  • −1 ≤ LogP ≤ 5 -2.83
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 324.2
  • LogP ≤ 5 -2.83
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 201.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(=O)c1n[nH]c([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)n1
InChI 
InChI=1S/C8H13N4O8P/c9-6(15)8-10-7(11-12-8)5-4(14)3(13)2(20-5)1-19-21(16,17)18/h2-5,13-14H,1H2,(H2,9,15)(H,10,11,12)(H2,16,17,18)/t2-,3+,4-,5+/m0/s1
InChIKey 
ZJUFTDLZQXIECM-SKNVOMKLSA-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)