Ligand profile

ZINC15521877

Virtual-screening candidate from ZINC.

Bound to: VK055_0068 — dATP pyrophosphohydrolase

Via homolog UniProt Q9BQG2 Formula C₁₁H₁₈N₅O₁₁P₂⁺
Tanimoto 0.98
Mol. weight 458.24 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC15521877
UniProt (similar protein)
Q9BQG2
Tanimoto
0.982
Target protein
VK055_0068

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.24 Da
LogP (Crippen) -3.02
H-bond donors 7
H-bond acceptors 11
TPSA 243.56 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.55
Formula C₁₁H₁₈N₅O₁₁P₂⁺

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 243.6
  • −1 ≤ LogP ≤ 5 -3.02
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 458.2
  • LogP ≤ 5 -3.02
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 243.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[n+]1cn([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/C11H17N5O11P2/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/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1
InChIKey 
SBASPRRECYVBRF-KQYNXXCUSA-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)