Ligand profile

ZINC8681082

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A5H8A5 Formula C₇H₈ClN₃S
Tanimoto 0.58
Mol. weight 201.68 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8681082
UniProt (similar protein)
A5H8A5
Tanimoto
0.583
Target protein
VK055_0713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 201.68 Da
LogP (Crippen) 1.91
H-bond donors 3
H-bond acceptors 2
TPSA 50.41 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 12
Fraction sp³ C 0.00
Formula C₇H₈ClN₃S

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 50.4
  • −1 ≤ LogP ≤ 5 1.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 201.7
  • LogP ≤ 5 1.91
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 50.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N/C(S)=N\Nc1cccc(Cl)c1
InChI 
InChI=1S/C7H8ClN3S/c8-5-2-1-3-6(4-5)10-11-7(9)12/h1-4,10H,(H3,9,11,12)
InChIKey 
NBFHOAYQGXDQDR-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)