Ligand profile

CHEMBL3211355

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WQA3 Formula C₁₇H₁₃NO
Mol. weight 247.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3211355
UniProt (similar protein)
P9WQA3
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 247.30 Da
LogP (Crippen) 4.30
H-bond donors 1
H-bond acceptors 2
TPSA 32.59 Ų
Rotatable bonds 2
Aromatic rings 3 / 3
Heavy atoms 19
Fraction sp³ C 0.00
Formula C₁₇H₁₃NO

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 32.6
  • −1 ≤ LogP ≤ 5 4.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 247.3
  • LogP ≤ 5 4.30
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 32.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Oc1ccccc1/C=N/c1cccc2ccccc12
InChI 
InChI=1S/C17H13NO/c19-17-11-4-2-7-14(17)12-18-16-10-5-8-13-6-1-3-9-15(13)16/h1-12,19H/b18-12+
InChIKey 
SOJUPXWRMKYNLZ-LDADJPATSA-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)