Ligand profile

ZINC32303987

Virtual-screening candidate from ZINC.

Bound to: VK055_0068 — dATP pyrophosphohydrolase

Via homolog UniProt Q9BQG2 Formula C₉H₁₆N₃O₁₅P₃
Tanimoto 0.61
Mol. weight 499.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32303987
UniProt (similar protein)
Q9BQG2
Tanimoto
0.606
Target protein
VK055_0068

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 499.16 Da
LogP (Crippen) -2.51
H-bond donors 8
H-bond acceptors 14
TPSA 290.65 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 30
Fraction sp³ C 0.56
Formula C₉H₁₆N₃O₁₅P₃

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 290.6
  • −1 ≤ LogP ≤ 5 -2.51
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 499.2
  • LogP ≤ 5 -2.51
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 290.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(=O)n([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@@H]2O)cc1O
InChI 
InChI=1S/C9H16N3O15P3/c10-7-3(13)1-12(9(16)11-7)8-6(15)5(14)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-15H,2H2,(H,20,21)(H,22,23)(H2,10,11,16)(H2,17,18,19)/t4-,5-,6+,8-/m1/s1
InChIKey 
DMFODUNDODUQKK-MNCSTQPFSA-N

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)