Ligand profile

ZINC493799

Virtual-screening candidate from ZINC.

Bound to: VK055_0713 — H+ antiporter-2 family protein

Via homolog UniProt A5H8A5 Formula C₉H₅N₅O₂
Tanimoto 0.57
Mol. weight 215.17 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC493799
UniProt (similar protein)
A5H8A5
Tanimoto
0.575
Target protein
VK055_0713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 215.17 Da
LogP (Crippen) 1.41
H-bond donors 1
H-bond acceptors 6
TPSA 115.11 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.00
Formula C₉H₅N₅O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 115.1
  • −1 ≤ LogP ≤ 5 1.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 215.2
  • LogP ≤ 5 1.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 115.1
PAINS Alert

Matches PAINS filter: cyano_imine_B(17). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#CC(C#N)=NNc1cccc([N+](=O)[O-])c1
InChI 
InChI=1S/C9H5N5O2/c10-5-8(6-11)13-12-7-2-1-3-9(4-7)14(15)16/h1-4,12H
InChIKey 
OVCCZAXWEQHDMP-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
CHEMBL224214
Homolog
A5H8A5

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_0713.

ChEMBL 10

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)