Ligand profile

ZINC81162221

Virtual-screening candidate from ZINC.

Bound to: VK055_0697 — guanine deaminase

Via homolog UniProt Q9Y2T3 Formula C₇H₇N₅O₃
Tanimoto 0.54
Mol. weight 209.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC81162221
UniProt (similar protein)
Q9Y2T3
Tanimoto
0.537
Target protein
VK055_0697

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 209.16 Da
LogP (Crippen) -1.21
H-bond donors 3
H-bond acceptors 6
TPSA 126.89 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.14
Formula C₇H₇N₅O₃

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 126.9
  • −1 ≤ LogP ≤ 5 -1.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 209.2
  • LogP ≤ 5 -1.21
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 126.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc2c(ncn2CC(=O)O)c(=O)[nH]1
InChI 
InChI=1S/C7H7N5O3/c8-7-10-5-4(6(15)11-7)9-2-12(5)1-3(13)14/h2H,1H2,(H,13,14)(H3,8,10,11,15)
InChIKey 
PJFWBSLAJQMJJS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
TXC
Homolog
Q9Y2T3

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_0697.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 3

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)