Ligand profile

ZINC8628082

Virtual-screening candidate from ZINC.

Bound to: VK055_5132 — AMP nucleosidase

Via homolog UniProt P0AE12 Formula C₁₀H₁₄N₆O₄
Tanimoto 0.53
Mol. weight 282.26 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8628082
UniProt (similar protein)
P0AE12
Tanimoto
0.525
Target protein
VK055_5132

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 282.26 Da
LogP (Crippen) -2.21
H-bond donors 6
H-bond acceptors 9
TPSA 162.43 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 20
Fraction sp³ C 0.50
Formula C₁₀H₁₄N₆O₄

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 162.4
  • −1 ≤ LogP ≤ 5 -2.21
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 282.3
  • LogP ≤ 5 -2.21
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 162.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NNc1ncnc2c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)n[nH]c12
InChI 
InChI=1S/C10H14N6O4/c11-14-10-6-4(12-2-13-10)5(15-16-6)9-8(19)7(18)3(1-17)20-9/h2-3,7-9,17-19H,1,11H2,(H,15,16)(H,12,13,14)/t3-,7+,8+,9-/m0/s1
InChIKey 
FWSAKPKPFGXNEG-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)