Ligand profile

ZINC4362176

Virtual-screening candidate from ZINC.

Bound to: VK055_4629 — MFS transporter, sugar porter family protein

Via homolog UniProt O97467 Formula C₁₈H₂₁N₃
Tanimoto 1.00
Mol. weight 279.39 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4362176
UniProt (similar protein)
O97467
Tanimoto
1.000
Target protein
VK055_4629

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 279.39 Da
LogP (Crippen) 3.75
H-bond donors 1
H-bond acceptors 3
TPSA 28.16 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.28
Formula C₁₈H₂₁N₃

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 28.2
  • −1 ≤ LogP ≤ 5 3.75
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 279.4
  • LogP ≤ 5 3.75
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 28.2
PAINS Alert

Matches PAINS filter: amino_acridine_A(46). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C)CCCNc1c2ccccc2nc2ccccc12
InChI 
InChI=1S/C18H21N3/c1-21(2)13-7-12-19-18-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)18/h3-6,8-11H,7,12-13H2,1-2H3,(H,19,20)
InChIKey 
VJGUBCUGFXDMEX-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL124006
Homolog
O97467

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_4629.

PDB 4

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)