Ligand profile

ZINC2400582

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WQA3 Formula C₂₂H₂₄N₆O₃S
Tanimoto 0.87
Mol. weight 452.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2400582
UniProt (similar protein)
P9WQA3
Tanimoto
0.870
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.54 Da
LogP (Crippen) 2.72
H-bond donors 3
H-bond acceptors 7
TPSA 145.99 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 32
Fraction sp³ C 0.23
Formula C₂₂H₂₄N₆O₃S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 146.0
  • −1 ≤ LogP ≤ 5 2.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 452.5
  • LogP ≤ 5 2.72
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 146.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12
InChI 
InChI=1S/C22H24N6O3S/c1-2-3-6-13-25-22(29)18-19-21(27-17-8-5-4-7-16(17)26-19)28(20(18)23)14-9-11-15(12-10-14)32(24,30)31/h4-5,7-12H,2-3,6,13,23H2,1H3,(H,25,29)(H2,24,30,31)
InChIKey 
OUWFPHYBEWCIBL-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
CHEMBL1566050
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)