Ligand profile

ZINC95831398

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0R5K5 Formula C₉H₈ClN₃O
Tanimoto 0.57
Mol. weight 209.64 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95831398
UniProt (similar protein)
A0R5K5
Tanimoto
0.571
Target protein
VK055_0713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 209.64 Da
LogP (Crippen) 1.24
H-bond donors 1
H-bond acceptors 4
TPSA 60.39 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 14
Fraction sp³ C 0.11
Formula C₉H₈ClN₃O

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 60.4
  • −1 ≤ LogP ≤ 5 1.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 209.6
  • LogP ≤ 5 1.24
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 60.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cccn2c(=O)c(N)c(Cl)nc12
InChI 
InChI=1S/C9H8ClN3O/c1-5-3-2-4-13-8(5)12-7(10)6(11)9(13)14/h2-4H,11H2,1H3
InChIKey 
ILFHLQYNHUDSNT-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)