Ligand profile

ZINC1441647

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P9WQA3 Formula C₁₅H₁₅N₃O₃S
Tanimoto 1.00
Mol. weight 317.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1441647
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 317.37 Da
LogP (Crippen) 1.72
H-bond donors 2
H-bond acceptors 4
TPSA 78.51 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 22
Fraction sp³ C 0.13
Formula C₁₅H₁₅N₃O₃S

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 78.5
  • −1 ≤ LogP ≤ 5 1.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 317.4
  • LogP ≤ 5 1.72
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 78.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)NN1C(=O)c2ccccc2N[C@H]1c1ccccc1
InChI 
InChI=1S/C15H15N3O3S/c1-22(20,21)17-18-14(11-7-3-2-4-8-11)16-13-10-6-5-9-12(13)15(18)19/h2-10,14,16-17H,1H3/t14-/m1/s1
InChIKey 
XWNFTKAMJNKIGK-CQSZACIVSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1431182
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)