Ligand profile

CHEMBL4283085

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0030 — bacterial regulatory, luxR family protein

Via homolog UniProt Q9RMS5 Formula C₁₇H₂₉NO₃
pchembl 6.08 ~831.8 nM
Mol. weight 295.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4283085
UniProt (similar protein)
Q9RMS5
pchembl
6.080 (~831.8 nM)
Target protein
VK055_0030

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 295.42 Da
LogP (Crippen) 3.32
H-bond donors 1
H-bond acceptors 3
TPSA 63.24 Ų
Rotatable bonds 11
Aromatic rings 0 / 1
Heavy atoms 21
Fraction sp³ C 0.82
Formula C₁₇H₂₉NO₃

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 63.2
  • −1 ≤ LogP ≤ 5 3.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 295.4
  • LogP ≤ 5 3.32
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 63.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCC1=O
InChI 
InChI=1S/C17H29NO3/c1-2-3-4-5-6-7-8-10-14(19)13-17(21)18-15-11-9-12-16(15)20/h15H,2-13H2,1H3,(H,18,21)/t15-/m0/s1
InChIKey 
CJBSFABNTFBYMW-HNNXBMFYSA-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)