Ligand profile

CHEMBL1812101

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0030 — bacterial regulatory, luxR family protein

Via homolog UniProt Q9RMS5 Formula C₁₇H₃₁NO₂
pchembl 6.45 ~354.8 nM
Mol. weight 281.44 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1812101
UniProt (similar protein)
Q9RMS5
pchembl
6.450 (~354.8 nM)
Target protein
VK055_0030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 281.44 Da
LogP (Crippen) 4.15
H-bond donors 1
H-bond acceptors 2
TPSA 46.17 Ų
Rotatable bonds 11
Aromatic rings 0 / 1
Heavy atoms 20
Fraction sp³ C 0.88
Formula C₁₇H₃₁NO₂

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 4.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 281.4
  • LogP ≤ 5 4.15
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC(=O)CC(=O)NC1CCCC1
InChI 
InChI=1S/C17H31NO2/c1-2-3-4-5-6-7-8-13-16(19)14-17(20)18-15-11-9-10-12-15/h15H,2-14H2,1H3,(H,18,20)
InChIKey 
LEYSBJAPOFFZSZ-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
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)