Ligand profile

CHEMBL1812080

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0030 — bacterial regulatory, luxR family protein

Via homolog UniProt P12746 Formula C₁₂H₂₁NO₂S
pchembl 6.89 ~128.8 nM
Mol. weight 243.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1812080
UniProt (similar protein)
P12746
pchembl
6.890 (~128.8 nM)
Target protein
VK055_0030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 243.37 Da
LogP (Crippen) 2.50
H-bond donors 1
H-bond acceptors 3
TPSA 46.17 Ų
Rotatable bonds 7
Aromatic rings 0 / 1
Heavy atoms 16
Fraction sp³ C 0.83
Formula C₁₂H₂₁NO₂S

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 46.2
  • −1 ≤ LogP ≤ 5 2.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 243.4
  • LogP ≤ 5 2.50
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)N[C@H]1CCSC1=O
InChI 
InChI=1S/C12H21NO2S/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKey 
HUVNJHDSZQVSJY-JTQLQIEISA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF03472

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_0030.

PDB 5

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

Ligand PDB entry

ChEMBL 38

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)