Ligand profile

ZINC54792854

Virtual-screening candidate from ZINC.

Bound to: VK055_2885 — ribonuclease R

Via homolog UniProt P9WH43 Formula C₉H₆N₄O₂
Tanimoto 0.52
Mol. weight 202.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC54792854
UniProt (similar protein)
P9WH43
Tanimoto
0.515
Target protein
VK055_2885

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 202.17 Da
LogP (Crippen) 0.63
H-bond donors 1
H-bond acceptors 5
TPSA 88.86 Ų
Rotatable bonds 2
Aromatic rings 2 / 2
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₉H₆N₄O₂

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 88.9
  • −1 ≤ LogP ≤ 5 0.63
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 202.2
  • LogP ≤ 5 0.63
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 88.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccnc(-c2cnccn2)n1
InChI 
InChI=1S/C9H6N4O2/c14-9(15)6-1-2-12-8(13-6)7-5-10-3-4-11-7/h1-5H,(H,14,15)
InChIKey 
BQFLUKDNSXUSRS-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
VGL
Homolog
P9WH43

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_2885.

PDB 1

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

Ligand PDB entry

ZINC 29

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

Compound Similarity (Tanimoto)