Ligand profile

ZINC19093899

Virtual-screening candidate from ZINC.

Bound to: VK055_2839 — fructose-1-6-bisphosphatase family protein

Via homolog UniProt P09467 Formula C₁₄H₁₈N₂S
Tanimoto 0.69
Mol. weight 246.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC19093899
UniProt (similar protein)
P09467
Tanimoto
0.689
Target protein
VK055_2839

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.38 Da
LogP (Crippen) 3.96
H-bond donors 1
H-bond acceptors 3
TPSA 38.91 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 17
Fraction sp³ C 0.36
Formula C₁₄H₁₈N₂S

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 3.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 246.4
  • LogP ≤ 5 3.96
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 38.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCc1sc(N)nc1-c1cc(C)ccc1C
InChI 
InChI=1S/C14H18N2S/c1-4-5-12-13(16-14(15)17-12)11-8-9(2)6-7-10(11)3/h6-8H,4-5H2,1-3H3,(H2,15,16)
InChIKey 
JPNWXDMIUJSCCS-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
CHEMBL1650220
Homolog
P09467

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_2839.

PDB 35

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

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)