Ligand profile

1HN

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

Bound to: VK055_0744 — oxalate/formate antiporter

Via homolog PDB 6zgr UniProt A0LNN5 Formula C₁₁H₈O₃
Mol. weight 188.18 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
1HN
PDB
6zgr
UniProt (similar protein)
A0LNN5
Target protein
VK055_0744

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 188.18 Da
LogP (Crippen) 2.24
H-bond donors 2
H-bond acceptors 2
TPSA 57.53 Ų
Rotatable bonds 1
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₁₁H₈O₃

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 57.5
  • −1 ≤ LogP ≤ 5 2.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 188.2
  • LogP ≤ 5 2.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)ccc(c2O)C(=O)O
InChI 
InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)
InChIKey 
SJJCQDRGABAVBB-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
PF07690

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_0744.

PDB 3

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)