Ligand profile

CHEMBL4170844

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2008 — amino acid permease family protein

Via homolog UniProt D5FGE8 Formula C₃₂H₇₂Cl₄N₆O₂
Mol. weight 714.78 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4170844
UniProt (similar protein)
D5FGE8
Target protein
VK055_2008

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 714.78 Da
LogP (Crippen) 6.58
H-bond donors 6
H-bond acceptors 6
TPSA 134.30 Ų
Rotatable bonds 32
Aromatic rings 0 / 0
Heavy atoms 44
Fraction sp³ C 0.94
Formula C₃₂H₇₂Cl₄N₆O₂

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 134.3
  • −1 ≤ LogP ≤ 5 6.58
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 714.8
  • LogP ≤ 5 6.58
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 32
  • TPSA ≤ 140 Ų 134.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCCCCCC(=O)NCCCCC(N)C(=O)NCCCNCCCCNCCCN.Cl.Cl.Cl.Cl
InChI 
InChI=1S/C32H68N6O2.4ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-22-31(39)37-28-16-15-21-30(34)32(40)38-29-20-27-36-25-18-17-24-35-26-19-23-33;;;;/h30,35-36H,2-29,33-34H2,1H3,(H,37,39)(H,38,40);4*1H
InChIKey 
HUWZIAHAQAFYJQ-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)