Ligand profile

3GQ

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

Bound to: VK055_4804 — putative semialdehyde dehydrogenase

Via homolog PDB 4r3n UniProt Q8DQ00 Formula C₉H₆O₆
Mol. weight 210.14 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
3GQ
PDB
4r3n
UniProt (similar protein)
Q8DQ00
Target protein
VK055_4804

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.14 Da
LogP (Crippen) 0.78
H-bond donors 3
H-bond acceptors 3
TPSA 111.90 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.00
Formula C₉H₆O₆

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 111.9
  • −1 ≤ LogP ≤ 5 0.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.1
  • LogP ≤ 5 0.78
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 111.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(c(c(c1)C(=O)O)C(=O)O)C(=O)O
InChI 
InChI=1S/C9H6O6/c10-7(11)4-2-1-3-5(8(12)13)6(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
InChIKey 
UJMDYLWCYJJYMO-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
PF01118' 'PF02774

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_4804.

PDB 4

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

Ligand PDB entry

ChEMBL 1

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)