Ligand profile

ZINC5645549

Virtual-screening candidate from ZINC.

Bound to: VK055_2558 — na+/H+ antiporter NhaA

Via homolog UniProt P13738 Formula C₁₄H₁₄N₂
Tanimoto 0.54
Mol. weight 210.28 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5645549
UniProt (similar protein)
P13738
Tanimoto
0.541
Target protein
VK055_2558

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.28 Da
LogP (Crippen) 4.10
H-bond donors 1
H-bond acceptors 2
TPSA 24.39 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 16
Fraction sp³ C 0.21
Formula C₁₄H₁₄N₂

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 24.4
  • −1 ≤ LogP ≤ 5 4.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.3
  • LogP ≤ 5 4.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 24.4
PAINS Alert

Matches PAINS filter: naphth_amino_A(25). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCc1nc2cccc3cccc([nH]1)c32
InChI 
InChI=1S/C14H14N2/c1-2-5-13-15-11-8-3-6-10-7-4-9-12(16-13)14(10)11/h3-4,6-9H,2,5H2,1H3,(H,15,16)
InChIKey 
AOALJAKQCANDFS-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
1PK
Homolog
P13738

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_2558.

ChEMBL 1

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

Compound Potency (pchembl)

ZINC 24

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

Compound Similarity (Tanimoto)