Ligand profile

ZINC71404916

Virtual-screening candidate from ZINC.

Bound to: VK055_2468 — 8-oxo-dGTPase

Via homolog UniProt A0R2K6 Formula C₁₁H₂₀N₃O₁₁P₃
Tanimoto 0.80
Mol. weight 463.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC71404916
UniProt (similar protein)
A0R2K6
Tanimoto
0.804
Target protein
VK055_2468

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 463.21 Da
LogP (Crippen) 0.26
H-bond donors 4
H-bond acceptors 12
TPSA 209.73 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 28
Fraction sp³ C 0.64
Formula C₁₁H₂₀N₃O₁₁P₃

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 209.7
  • −1 ≤ LogP ≤ 5 0.26
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 463.2
  • LogP ≤ 5 0.26
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 209.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[P@@](=O)(O)O[P@@](C)(=O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C[C@@H]1O
InChI 
InChI=1S/C11H20N3O11P3/c1-26(17,18)24-27(2,19)25-28(20,21)22-6-8-7(15)5-10(23-8)14-4-3-9(12)13-11(14)16/h3-4,7-8,10,15H,5-6H2,1-2H3,(H,17,18)(H,20,21)(H2,12,13,16)/t7-,8+,10+,27+/m0/s1
InChIKey 
IAMWMAXSHPCSCW-WNCGCLHPSA-N

Provenance

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

Method
LigQ nearest_k
Query
DCP
Homolog
A0R2K6

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_2468.

PDB 6

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)