Ligand profile

ZINC2274039

Virtual-screening candidate from ZINC.

Bound to: VK055_4906 — drug resistance transporter, Bcr/CflA subfamily protein

Via homolog UniProt P28873 Formula C₁₅H₃₀N⁺
Tanimoto 0.96
Mol. weight 224.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2274039
UniProt (similar protein)
P28873
Tanimoto
0.957
Target protein
VK055_4906

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.41 Da
LogP (Crippen) 3.84
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 10
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.87
Formula C₁₅H₃₀N⁺

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 0.0
  • −1 ≤ LogP ≤ 5 3.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.4
  • LogP ≤ 5 3.84
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CC[N+](C)(C)CCCCCCCCCC
InChI 
InChI=1S/C15H30N/c1-5-7-8-9-10-11-12-13-15-16(3,4)14-6-2/h2H,5,7-15H2,1,3-4H3/q+1
InChIKey 
QTHQMLMUIVEMBE-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
CHEMBL1571603
Homolog
P28873

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_4906.

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)