Ligand profile

ZINC896484

Virtual-screening candidate from ZINC.

Bound to: VK055_0737 — sugar (and other) transporter family protein

Via homolog UniProt O15245 Formula C₉H₉Cl₂N₃
Tanimoto 1.00
Mol. weight 230.10 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC896484
UniProt (similar protein)
O15245
Tanimoto
1.000
Target protein
VK055_0737

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 230.10 Da
LogP (Crippen) 2.17
H-bond donors 2
H-bond acceptors 1
TPSA 36.42 Ų
Rotatable bonds 1
Aromatic rings 1 / 2
Heavy atoms 14
Fraction sp³ C 0.22
Formula C₉H₉Cl₂N₃

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 36.4
  • −1 ≤ LogP ≤ 5 2.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 230.1
  • LogP ≤ 5 2.17
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 36.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Clc1cccc(Cl)c1N=C1NCCN1
InChI 
InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
InChIKey 
GJSURZIOUXUGAL-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
CLU
Homolog
O15245

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_0737.

ChEMBL 51

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)