Ligand profile

ZINC13548083

Virtual-screening candidate from ZINC.

Bound to: VK055_0068 — dATP pyrophosphohydrolase

Via homolog UniProt Q9BQG2 Formula C₁₁H₁₉N₅O₁₁P₂
Tanimoto 0.58
Mol. weight 459.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13548083
UniProt (similar protein)
Q9BQG2
Tanimoto
0.583
Target protein
VK055_0068

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 459.25 Da
LogP (Crippen) -2.76
H-bond donors 7
H-bond acceptors 12
TPSA 241.23 Ų
Rotatable bonds 6
Aromatic rings 1 / 3
Heavy atoms 29
Fraction sp³ C 0.64
Formula C₁₁H₁₉N₅O₁₁P₂

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 241.2
  • −1 ≤ LogP ≤ 5 -2.76
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 459.2
  • LogP ≤ 5 -2.76
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 241.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CN([C@@H]2O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21
InChI 
InChI=1S/C11H19N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h4,6-7,10,17-18H,2-3H2,1H3,(H,23,24)(H2,20,21,22)(H3,12,13,14,19)/t4-,6-,7-,10-/m1/s1
InChIKey 
QQODJOAVWUWVHJ-KQYNXXCUSA-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)