Ligand profile

ZINC91297460

Virtual-screening candidate from ZINC.

Bound to: VK055_0697 — guanine deaminase

Via homolog UniProt Q9WTT6 Formula C₉H₁₂N₆
Tanimoto 0.54
Mol. weight 204.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC91297460
UniProt (similar protein)
Q9WTT6
Tanimoto
0.543
Target protein
VK055_0697

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.24 Da
LogP (Crippen) 0.54
H-bond donors 2
H-bond acceptors 5
TPSA 83.72 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 15
Fraction sp³ C 0.44
Formula C₉H₁₂N₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 83.7
  • −1 ≤ LogP ≤ 5 0.54
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.2
  • LogP ≤ 5 0.54
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 83.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N2CCCC2)c2nc[nH]c2n1
InChI 
InChI=1S/C9H12N6/c10-9-13-7-6(11-5-12-7)8(14-9)15-3-1-2-4-15/h5H,1-4H2,(H3,10,11,12,13,14)
InChIKey 
BPUVBNMGJPXGHT-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
6AP
Homolog
Q9WTT6

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)