Ligand profile

ZINC1660914

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O15244 Formula C₁₅H₁₈N₂
Tanimoto 0.97
Mol. weight 226.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1660914
UniProt (similar protein)
O15244
Tanimoto
0.966
Target protein
VK055_0737

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.32 Da
LogP (Crippen) 3.48
H-bond donors 1
H-bond acceptors 2
TPSA 38.91 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 17
Fraction sp³ C 0.40
Formula C₁₅H₁₈N₂

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 38.9
  • −1 ≤ LogP ≤ 5 3.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.3
  • LogP ≤ 5 3.48
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 38.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1c2c(nc3ccccc13)CCCCCC2
InChI 
InChI=1S/C15H18N2/c16-15-11-7-3-1-2-4-9-13(11)17-14-10-6-5-8-12(14)15/h5-6,8,10H,1-4,7,9H2,(H2,16,17)
InChIKey 
MOYCAFZXXXJGSU-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
THA
Homolog
O15244

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)