Ligand profile

ZINC6809441

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0R5K5 Formula C₁₉H₁₁ClN₄O₂
Tanimoto 0.57
Mol. weight 362.78 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6809441
UniProt (similar protein)
A0R5K5
Tanimoto
0.566
Target protein
VK055_0713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 362.78 Da
LogP (Crippen) 2.83
H-bond donors 0
H-bond acceptors 6
TPSA 80.16 Ų
Rotatable bonds 1
Aromatic rings 4 / 4
Heavy atoms 26
Fraction sp³ C 0.05
Formula C₁₉H₁₁ClN₄O₂

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 80.2
  • −1 ≤ LogP ≤ 5 2.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 362.8
  • LogP ≤ 5 2.83
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 80.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4ccccc4Cl)c3nc12
InChI 
InChI=1S/C19H11ClN4O2/c1-11-5-4-8-23-16(11)22-17-13(19(23)26)9-12(10-21)18(25)24(17)15-7-3-2-6-14(15)20/h2-9H,1H3
InChIKey 
RULGHBXNHXOFKG-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
CHEMBL4169953
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)