Ligand profile

ZINC12481949

Virtual-screening candidate from ZINC.

Bound to: VK055_5137 — na+/H+ antiporter

Via homolog UniProt P48764 Formula C₁₅H₁₂ClN₅
Tanimoto 0.63
Mol. weight 297.75 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12481949
UniProt (similar protein)
P48764
Tanimoto
0.630
Target protein
VK055_5137

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 297.75 Da
LogP (Crippen) 2.86
H-bond donors 2
H-bond acceptors 3
TPSA 90.18 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.00
Formula C₁₅H₁₂ClN₅

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 90.2
  • −1 ≤ LogP ≤ 5 2.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 297.7
  • LogP ≤ 5 2.86
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 90.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(N)=Nc1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChI 
InChI=1S/C15H12ClN5/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)20-15(19-12)21-14(17)18/h1-8H,(H4,17,18,19,20,21)
InChIKey 
RGJFEUSQLIFRJG-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
CHEMBL3978906
Homolog
P48764

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_5137.

PDB 2

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

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)