Ligand profile

ZINC12371988

Virtual-screening candidate from ZINC.

Bound to: VK055_0068 — dATP pyrophosphohydrolase

Via homolog UniProt Q9BQG2 Formula C₁₁H₁₆N₅O₅⁺
Tanimoto 0.68
Mol. weight 298.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12371988
UniProt (similar protein)
Q9BQG2
Tanimoto
0.683
Target protein
VK055_0068

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 298.28 Da
LogP (Crippen) -3.26
H-bond donors 5
H-bond acceptors 8
TPSA 150.50 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.55
Formula C₁₁H₁₆N₅O₅⁺

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 150.5
  • −1 ≤ LogP ≤ 5 -3.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 298.3
  • LogP ≤ 5 -3.26
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 150.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[n+]1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChI 
InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6+,7+,10+/m0/s1
InChIKey 
OGHAROSJZRTIOK-HGOUYRHRSA-O

Provenance

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

Method
LigQ nearest_k
Query
MGP
Homolog
Q9BQG2

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_0068.

PDB 3

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)