Ligand profile

ZINC21991584

Virtual-screening candidate from ZINC.

Bound to: VK055_0488 — pentaerythritol tetranitrate reductase

Via homolog UniProt P71278 Formula C₂₁H₃₀O₃
Tanimoto 0.79
Mol. weight 330.47 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC21991584
UniProt (similar protein)
P71278
Tanimoto
0.792
Target protein
VK055_0488

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.47 Da
LogP (Crippen) 4.31
H-bond donors 0
H-bond acceptors 3
TPSA 43.37 Ų
Rotatable bonds 1
Aromatic rings 0 / 4
Heavy atoms 24
Fraction sp³ C 0.81
Formula C₂₁H₃₀O₃

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 43.4
  • −1 ≤ LogP ≤ 5 4.31
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.5
  • LogP ≤ 5 4.31
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 43.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChI 
InChI=1S/C21H30O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h12,15-18H,4-11H2,1-3H3/t15-,16-,17-,18-,20+,21+/m1/s1
InChIKey 
XWFWMYFLNHTEBF-TWYNJABESA-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)