Ligand profile

ZINC96053972

Virtual-screening candidate from ZINC.

Bound to: VK055_2885 — ribonuclease R

Via homolog UniProt P9WH43 Formula C₁₆H₁₆N₆O₂
Tanimoto 0.50
Mol. weight 324.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC96053972
UniProt (similar protein)
P9WH43
Tanimoto
0.500
Target protein
VK055_2885

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 324.34 Da
LogP (Crippen) 0.11
H-bond donors 0
H-bond acceptors 6
TPSA 92.18 Ų
Rotatable bonds 2
Aromatic rings 2 / 4
Heavy atoms 24
Fraction sp³ C 0.38
Formula C₁₆H₁₆N₆O₂

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 92.2
  • −1 ≤ LogP ≤ 5 0.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 324.3
  • LogP ≤ 5 0.11
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 92.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(c1cnccn1)N1CC2CN(C(=O)c3cnccn3)CC2C1
InChI 
InChI=1S/C16H16N6O2/c23-15(13-5-17-1-3-19-13)21-7-11-9-22(10-12(11)8-21)16(24)14-6-18-2-4-20-14/h1-6,11-12H,7-10H2
InChIKey 
KTGZOTQKRDFWEV-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)