Ligand profile

ZINC2403517

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WQA3 Formula C₂₀H₂₀N₆O₃S
Tanimoto 1.00
Mol. weight 424.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2403517
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 424.49 Da
LogP (Crippen) 1.94
H-bond donors 3
H-bond acceptors 7
TPSA 145.99 Ų
Rotatable bonds 5
Aromatic rings 4 / 4
Heavy atoms 30
Fraction sp³ C 0.15
Formula C₂₀H₂₀N₆O₃S

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 1.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 424.5
  • LogP ≤ 5 1.94
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 146.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCNC(=O)c1c(N)n(-c2ccc(S(N)(=O)=O)cc2)c2nc3ccccc3nc12
InChI 
InChI=1S/C20H20N6O3S/c1-2-11-23-20(27)16-17-19(25-15-6-4-3-5-14(15)24-17)26(18(16)21)12-7-9-13(10-8-12)30(22,28)29/h3-10H,2,11,21H2,1H3,(H,23,27)(H2,22,28,29)
InChIKey 
DSJAGVSHOZQFHI-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)