Ligand profile

ZINC4978441

Virtual-screening candidate from ZINC.

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

Via homolog UniProt O15244 Formula C₁₄H₁₆N₂
Tanimoto 0.97
Mol. weight 212.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4978441
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 212.30 Da
LogP (Crippen) 3.09
H-bond donors 1
H-bond acceptors 2
TPSA 38.91 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 16
Fraction sp³ C 0.36
Formula C₁₄H₁₆N₂

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 3.09
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 212.3
  • LogP ≤ 5 3.09
  • 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)CCCCC2
InChI 
InChI=1S/C14H16N2/c15-14-10-6-2-1-3-8-12(10)16-13-9-5-4-7-11(13)14/h4-5,7,9H,1-3,6,8H2,(H2,15,16)
InChIKey 
GOXLVSZAUDIXPN-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)