Ligand profile

ZINC13227035

Virtual-screening candidate from ZINC.

Bound to: VK055_0078 — pyruvate kinase

Via homolog UniProt Q6GG09 Formula C₁₇H₁₃NO₂
Tanimoto 0.76
Mol. weight 263.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13227035
UniProt (similar protein)
Q6GG09
Tanimoto
0.756
Target protein
VK055_0078

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.30 Da
LogP (Crippen) 3.77
H-bond donors 2
H-bond acceptors 2
TPSA 53.09 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 20
Fraction sp³ C 0.00
Formula C₁₇H₁₃NO₂

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 53.1
  • −1 ≤ LogP ≤ 5 3.77
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.3
  • LogP ≤ 5 3.77
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 53.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(/C=C/c1cc2ccccc2[nH]1)c1ccccc1O
InChI 
InChI=1S/C17H13NO2/c19-16-8-4-2-6-14(16)17(20)10-9-13-11-12-5-1-3-7-15(12)18-13/h1-11,18-19H/b10-9+
InChIKey 
UOKYIWRBACKXHW-MDZDMXLPSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3924040
Homolog
Q6GG09

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_0078.

PDB 10

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

Ligand PDB entry

ChEMBL 54

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)