Ligand profile

CHEMBL1573047

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WQA3 Formula C₂₉H₂₃NO₃
pchembl 6.04 ~912.0 nM
Mol. weight 433.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1573047
UniProt (similar protein)
P9WQA3
pchembl
6.040 (~912.0 nM)
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.51 Da
LogP (Crippen) 6.23
H-bond donors 1
H-bond acceptors 4
TPSA 43.62 Ų
Rotatable bonds 4
Aromatic rings 5 / 6
Heavy atoms 33
Fraction sp³ C 0.10
Formula C₂₉H₂₃NO₃

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 43.6
  • −1 ≤ LogP ≤ 5 6.23
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 433.5
  • LogP ≤ 5 6.23
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 43.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCc1ccc2c(c1)c(-c1ccc3c(c1)OCCO3)c(-c1ccccc1)n2-c1ccccc1
InChI 
InChI=1S/C29H23NO3/c31-19-20-11-13-25-24(17-20)28(22-12-14-26-27(18-22)33-16-15-32-26)29(21-7-3-1-4-8-21)30(25)23-9-5-2-6-10-23/h1-14,17-18,31H,15-16,19H2
InChIKey 
WGJZVPWLMYEXKO-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
active
Binding sites
PF01116

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 61

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)