Ligand profile

ZINC51317291

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0R5K5 Formula C₂₁H₁₇N₃O₂
Tanimoto 0.60
Mol. weight 343.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC51317291
UniProt (similar protein)
A0R5K5
Tanimoto
0.604
Target protein
VK055_0713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 343.39 Da
LogP (Crippen) 3.09
H-bond donors 1
H-bond acceptors 4
TPSA 63.47 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 26
Fraction sp³ C 0.10
Formula C₂₁H₁₇N₃O₂

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 63.5
  • −1 ≤ LogP ≤ 5 3.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 343.4
  • LogP ≤ 5 3.09
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 63.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccccc1CNC(=O)c1cccn2c(=O)c3ccccc3nc12
InChI 
InChI=1S/C21H17N3O2/c1-14-7-2-3-8-15(14)13-22-20(25)17-10-6-12-24-19(17)23-18-11-5-4-9-16(18)21(24)26/h2-12H,13H2,1H3,(H,22,25)
InChIKey 
NIGLMCHXXFRWHY-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)