Ligand profile

AHQ

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

Bound to: VK055_0678 — coenzyme PQQ biosynthesis protein C

Via homolog PDB 3hnh UniProt A6T9H1 Formula C₁₄H₁₄N₂O₈
Mol. weight 338.27 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
AHQ
PDB
3hnh
UniProt (similar protein)
A6T9H1
Target protein
VK055_0678

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 338.27 Da
LogP (Crippen) -0.04
H-bond donors 7
H-bond acceptors 7
TPSA 176.42 Ų
Rotatable bonds 3
Aromatic rings 1 / 3
Heavy atoms 24
Fraction sp³ C 0.36
Formula C₁₄H₁₄N₂O₈

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 176.4
  • −1 ≤ LogP ≤ 5 -0.04
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 338.3
  • LogP ≤ 5 -0.04
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 176.4
PAINS Alert

Matches PAINS filter: catechol_A(92). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1c2c(c3c(c(c2O)O)N[C@H](C[C@H]3C(=O)O)C(=O)O)N[C@@H]1C(=O)O
InChI 
InChI=1S/C14H14N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h3,5-6,15-18H,1-2H2,(H,19,20)(H,21,22)(H,23,24)/t3-,5-,6+/m1/s1
InChIKey 
AEQJGIAJKMGQCZ-PUFIMZNGSA-N

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF03070

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_0678.

PDB 1

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

Ligand PDB entry