Ligand profile

QV8

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0078 — pyruvate kinase

Via homolog PDB 3qv7 UniProt Q27686 Formula C₂₀H₁₃NO₅S
Mol. weight 379.39 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
QV8
PDB
3qv7
UniProt (similar protein)
Q27686
Target protein
VK055_0078

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 379.39 Da
LogP (Crippen) 3.45
H-bond donors 2
H-bond acceptors 5
TPSA 100.54 Ų
Rotatable bonds 3
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.00
Formula C₂₀H₁₃NO₅S

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 100.5
  • −1 ≤ LogP ≤ 5 3.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 379.4
  • LogP ≤ 5 3.45
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 100.5
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)Nc2cc(cc3c2C(=O)c4ccccc4C3=O)S(=O)(=O)O
InChI 
InChI=1S/C20H13NO5S/c22-19-14-8-4-5-9-15(14)20(23)18-16(19)10-13(27(24,25)26)11-17(18)21-12-6-2-1-3-7-12/h1-11,21H,(H,24,25,26)
InChIKey 
AAKZMFOUEBXRTE-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00224' 'PF02887

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 9

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 50

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

Compound Similarity (Tanimoto)