Ligand profile

EHX

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

Bound to: VK055_4111 — rieske [2Fe-2S] domain protein

Via homolog PDB 6ll4 UniProt Q84II6 Formula C₁₂H₁₁NO₂
Mol. weight 201.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EHX
PDB
6ll4
UniProt (similar protein)
Q84II6
Target protein
VK055_4111

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 201.22 Da
LogP (Crippen) 2.64
H-bond donors 2
H-bond acceptors 3
TPSA 41.49 Ų
Rotatable bonds 1
Aromatic rings 1 / 3
Heavy atoms 15
Fraction sp³ C 0.17
Formula C₁₂H₁₁NO₂

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 41.5
  • −1 ≤ LogP ≤ 5 2.64
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.2
  • LogP ≤ 5 2.64
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 41.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)C3=CC=CC[C@@]3(N2)OO
InChI 
InChI=1S/C12H11NO2/c14-15-12-8-4-3-6-10(12)9-5-1-2-7-11(9)13-12/h1-7,13-14H,8H2/t12-/m1/s1
InChIKey 
UZUUDVVIIUNBSP-GFCCVEGCSA-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
PF11723

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_4111.

PDB 12

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)