Ligand profile

ZINC35462737

Virtual-screening candidate from ZINC.

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

Via homolog UniProt A0R5K5 Formula C₁₃H₇ClN₂O₃
Tanimoto 0.57
Mol. weight 274.66 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC35462737
UniProt (similar protein)
A0R5K5
Tanimoto
0.565
Target protein
VK055_0713

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 274.66 Da
LogP (Crippen) 2.20
H-bond donors 1
H-bond acceptors 4
TPSA 71.67 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₃H₇ClN₂O₃

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 71.7
  • −1 ≤ LogP ≤ 5 2.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 274.7
  • LogP ≤ 5 2.20
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 71.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1cccn2c(=O)c3ccc(Cl)cc3nc12
InChI 
InChI=1S/C13H7ClN2O3/c14-7-3-4-8-10(6-7)15-11-9(13(18)19)2-1-5-16(11)12(8)17/h1-6H,(H,18,19)
InChIKey 
LPWBOTBZQROCHC-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
CHEMBL4171005
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)