Ligand profile

CHEMBL541629

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2008 — amino acid permease family protein

Via homolog UniProt D5FGE8 Formula C₂₃H₃₄Cl₃N₃
Mol. weight 458.91 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL541629
UniProt (similar protein)
D5FGE8
Target protein
VK055_2008

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.91 Da
LogP (Crippen) 5.46
H-bond donors 3
H-bond acceptors 3
TPSA 50.08 Ų
Rotatable bonds 11
Aromatic rings 3 / 3
Heavy atoms 29
Fraction sp³ C 0.39
Formula C₂₃H₃₄Cl₃N₃

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 50.1
  • −1 ≤ LogP ≤ 5 5.46
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 458.9
  • LogP ≤ 5 5.46
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 50.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cl.Cl.Cl.NCCCCNCCCCNCc1c2ccccc2cc2ccccc12
InChI 
InChI=1S/C23H31N3.3ClH/c24-13-5-6-14-25-15-7-8-16-26-18-23-21-11-3-1-9-19(21)17-20-10-2-4-12-22(20)23;;;/h1-4,9-12,17,25-26H,5-8,13-16,18,24H2;3*1H
InChIKey 
FFNCESDKTJOTTA-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
Activity
Active
Binding sites
PF13520

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_2008.

PDB 2

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

Ligand PDB entry

ChEMBL 25

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)