Ligand profile

ZINC28239215

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q16572 Formula C₁₈H₂₆N₂O₃
Tanimoto 1.00
Mol. weight 318.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC28239215
UniProt (similar protein)
Q16572
Tanimoto
1.000
Target protein
VK055_3432

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 318.42 Da
LogP (Crippen) 1.84
H-bond donors 1
H-bond acceptors 5
TPSA 45.17 Ų
Rotatable bonds 3
Aromatic rings 1 / 4
Heavy atoms 23
Fraction sp³ C 0.67
Formula C₁₈H₂₆N₂O₃

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 45.2
  • −1 ≤ LogP ≤ 5 1.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 318.4
  • LogP ≤ 5 1.84
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 45.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[C@@H]1CCCC[C@H]1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChI 
InChI=1S/C18H26N2O3/c21-16-4-2-1-3-15(16)20-9-7-19(8-10-20)12-14-5-6-17-18(11-14)23-13-22-17/h5-6,11,15-16,21H,1-4,7-10,12-13H2/t15-,16-/m1/s1
InChIKey 
PTDHBHVYNLQEDV-HZPDHXFCSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL279485
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)