Ligand profile

ZINC1436206

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P13738 Formula C₁₂H₈N₂O₂
Tanimoto 0.56
Mol. weight 212.21 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1436206
UniProt (similar protein)
P13738
Tanimoto
0.556
Target protein
VK055_2558

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 212.21 Da
LogP (Crippen) 2.38
H-bond donors 2
H-bond acceptors 3
TPSA 61.69 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₁₂H₈N₂O₂

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 61.7
  • −1 ≤ LogP ≤ 5 2.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.2
  • LogP ≤ 5 2.38
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 61.7
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 
O=C(O)c1nc2cccc3cccc([nH]1)c32
InChI 
InChI=1S/C12H8N2O2/c15-12(16)11-13-8-5-1-3-7-4-2-6-9(14-11)10(7)8/h1-6H,(H,13,14)(H,15,16)
InChIKey 
SSLKCRRRVHOPOI-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)