Ligand profile

ZINC28233304

Virtual-screening candidate from ZINC.

Bound to: VK055_3432 — H+ antiporter-2 family protein

Via homolog UniProt Q16572 Formula C₁₆H₂₃NO
Tanimoto 0.93
Mol. weight 245.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC28233304
UniProt (similar protein)
Q16572
Tanimoto
0.931
Target protein
VK055_3432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 245.37 Da
LogP (Crippen) 2.78
H-bond donors 1
H-bond acceptors 2
TPSA 23.47 Ų
Rotatable bonds 2
Aromatic rings 1 / 3
Heavy atoms 18
Fraction sp³ C 0.62
Formula C₁₆H₂₃NO

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 23.5
  • −1 ≤ LogP ≤ 5 2.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 245.4
  • LogP ≤ 5 2.78
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 23.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[C@@H]1CCC[C@@H]1N1CCC(c2ccccc2)CC1
InChI 
InChI=1S/C16H23NO/c18-16-8-4-7-15(16)17-11-9-14(10-12-17)13-5-2-1-3-6-13/h1-3,5-6,14-16,18H,4,7-12H2/t15-,16+/m0/s1
InChIKey 
ZCHXQEYBMVFQQT-JKSUJKDBSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL20730
Homolog
Q16572

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_3432.

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)