Ligand profile

ZINC4706034

Virtual-screening candidate from ZINC.

Bound to: VK055_0488 — pentaerythritol tetranitrate reductase

Via homolog UniProt P71278 Formula C₂₀H₂₈O₂
Tanimoto 0.83
Mol. weight 300.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4706034
UniProt (similar protein)
P71278
Tanimoto
0.826
Target protein
VK055_0488

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 300.44 Da
LogP (Crippen) 4.33
H-bond donors 0
H-bond acceptors 2
TPSA 34.14 Ų
Rotatable bonds 1
Aromatic rings 0 / 4
Heavy atoms 22
Fraction sp³ C 0.80
Formula C₂₀H₂₈O₂

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 34.1
  • −1 ≤ LogP ≤ 5 4.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 300.4
  • LogP ≤ 5 4.33
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)C[C@@]4(C)[C@@H]3CC[C@]12C
InChI 
InChI=1S/C20H28O2/c1-12(21)16-6-7-17-15-5-4-13-10-14(22)11-20(13,3)18(15)8-9-19(16,17)2/h10,15-18H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-/m1/s1
InChIKey 
CQNNLXQECGKHEH-DNDRQTMDSA-N

Provenance

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

Method
LigQ nearest_k
Query
STR
Homolog
P71278

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_0488.

PDB 20

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)