Ligand profile

ZINC545875

Virtual-screening candidate from ZINC.

Bound to: VK055_4128 — fructose-bisphosphate aldolase, class II

Via homolog UniProt P9WQA3 Formula C₁₆H₁₁N₃S₂
Tanimoto 1.00
Mol. weight 309.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC545875
UniProt (similar protein)
P9WQA3
Tanimoto
1.000
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 309.42 Da
LogP (Crippen) 4.37
H-bond donors 0
H-bond acceptors 5
TPSA 49.57 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 21
Fraction sp³ C 0.06
Formula C₁₆H₁₁N₃S₂

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 49.6
  • −1 ≤ LogP ≤ 5 4.37
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 309.4
  • LogP ≤ 5 4.37
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 49.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1ccc(-c2cccs2)nc1SCc1cccnc1
InChI 
InChI=1S/C16H11N3S2/c17-9-13-5-6-14(15-4-2-8-20-15)19-16(13)21-11-12-3-1-7-18-10-12/h1-8,10H,11H2
InChIKey 
FAFGIEJBQHSQSU-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
CHEMBL1530673
Homolog
P9WQA3

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_4128.

PDB 8

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

Ligand PDB entry

ChEMBL 62

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)