Ligand profile

QV7

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

Bound to: VK055_0078 — pyruvate kinase

Via homolog PDB 3qv7 UniProt Q27686 Formula C₂₂H₁₆N₄O₁₃S₄
Mol. weight 672.65 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
QV7
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 672.65 Da
LogP (Crippen) 4.36
H-bond donors 5
H-bond acceptors 13
TPSA 287.15 Ų
Rotatable bonds 8
Aromatic rings 4 / 4
Heavy atoms 43
Fraction sp³ C 0.00
Formula C₂₂H₁₆N₄O₁₃S₄

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 287.1
  • −1 ≤ LogP ≤ 5 4.36
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 672.7
  • LogP ≤ 5 4.36
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 13
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 287.1
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1/N=N/c2ccc(c(c2)S(=O)(=O)O)/N=N/c3c4ccc(cc4cc(c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI 
InChI=1S/C22H16N4O13S4/c27-22-20(43(37,38)39)10-12-9-16(41(31,32)33)6-7-17(12)21(22)26-25-18-8-3-14(11-19(18)42(34,35)36)24-23-13-1-4-15(5-2-13)40(28,29)30/h1-11,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)(H,37,38,39)/b24-23+,26-25+
InChIKey 
KMNTUASVUKNVJS-QSZPNPOGSA-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)