Ligand profile

ZINC4972228

Virtual-screening candidate from ZINC.

Bound to: VK055_5132 — AMP nucleosidase

Via homolog UniProt P0AE12 Formula C₁₃H₂₀N₅O₄⁺
Tanimoto 0.53
Mol. weight 310.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4972228
UniProt (similar protein)
P0AE12
Tanimoto
0.534
Target protein
VK055_5132

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.33 Da
LogP (Crippen) -1.30
H-bond donors 4
H-bond acceptors 7
TPSA 124.38 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.62
Formula C₁₃H₂₀N₅O₄⁺

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 124.4
  • −1 ≤ LogP ≤ 5 -1.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.3
  • LogP ≤ 5 -1.30
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 124.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(C)c1ncnc2c([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)n[nH]c12
InChI 
InChI=1S/C13H20N5O4/c1-18(2,3)13-9-7(14-5-15-13)8(16-17-9)12-11(21)10(20)6(4-19)22-12/h5-6,10-12,19-21H,4H2,1-3H3,(H,16,17)/q+1/t6-,10+,11+,12+/m0/s1
InChIKey 
ZQMARHRRAGLBNP-FRWDVGBBSA-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)