Ligand profile

6HY

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

Bound to: VK055_0330 — bacterial regulatory, tetR family protein

Via homolog PDB 5fgl UniProt A0A0B4KIF6 Formula C₉H₉NO₄
Mol. weight 195.17 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6HY
PDB
5fgl
UniProt (similar protein)
A0A0B4KIF6
Target protein
VK055_0330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 195.17 Da
LogP (Crippen) 0.42
H-bond donors 2
H-bond acceptors 3
TPSA 87.23 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.22
Formula C₉H₉NO₄

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 87.2
  • −1 ≤ LogP ≤ 5 0.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 195.2
  • LogP ≤ 5 0.42
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 87.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1=CC(=O)NC=C1C(=O)CCC(=O)O
InChI 
InChI=1S/C9H9NO4/c11-7(2-4-9(13)14)6-1-3-8(12)10-5-6/h1,3,5H,2,4H2,(H,10,12)(H,13,14)
InChIKey 
OMAJIMAYOJBLJF-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
PF17939

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_0330.

PDB 3

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

Ligand PDB entry

ZINC 15

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

Compound Similarity (Tanimoto)