Ligand profile

ZINC271843

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0R5K5 Formula C₁₉H₁₂N₄O₂
Tanimoto 0.59
Mol. weight 328.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC271843
UniProt (similar protein)
A0R5K5
Tanimoto
0.585
Target protein
VK055_0713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 328.33 Da
LogP (Crippen) 2.32
H-bond donors 0
H-bond acceptors 6
TPSA 68.74 Ų
Rotatable bonds 0
Aromatic rings 5 / 5
Heavy atoms 25
Fraction sp³ C 0.05
Formula C₁₉H₁₂N₄O₂

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 68.7
  • −1 ≤ LogP ≤ 5 2.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 328.3
  • LogP ≤ 5 2.32
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 68.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cn2c(=O)c3ccccc3nc2n2c(=O)c3ccccc3nc12
InChI 
InChI=1S/C19H12N4O2/c1-11-10-22-17(24)12-6-2-5-9-15(12)21-19(22)23-16(11)20-14-8-4-3-7-13(14)18(23)25/h2-10H,1H3
InChIKey 
FNNLUWYUFVEPNA-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
CHEMBL4171337
Homolog
A0R5K5

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)