Ligand profile

70G

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

Bound to: VK055_3233 — bacterial regulatory helix-turn-helix, AraC family protein

Via homolog PDB 5suw UniProt A5F384 Formula C₁₄H₁₈O₂
Mol. weight 218.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
70G
PDB
5suw
UniProt (similar protein)
A5F384
Target protein
VK055_3233

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 218.30 Da
LogP (Crippen) 3.28
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 16
Fraction sp³ C 0.50
Formula C₁₄H₁₈O₂

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 37.3
  • −1 ≤ LogP ≤ 5 3.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 218.3
  • LogP ≤ 5 3.28
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccc2c1[C@H](CCC2)CCC(=O)O
InChI 
InChI=1S/C14H18O2/c1-10-4-2-5-11-6-3-7-12(14(10)11)8-9-13(15)16/h2,4-5,12H,3,6-9H2,1H3,(H,15,16)/t12-/m1/s1
InChIKey 
IAGVZFLDKNPTAP-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
PF00165' 'PF22404

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_3233.

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)