Ligand profile

CHEMBL1417974

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WQA3 Formula C₁₄H₁₂N₂O
pchembl 6.23 ~588.8 nM
Mol. weight 224.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1417974
UniProt (similar protein)
P9WQA3
pchembl
6.230 (~588.8 nM)
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.26 Da
LogP (Crippen) 3.39
H-bond donors 1
H-bond acceptors 3
TPSA 52.05 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 17
Fraction sp³ C 0.07
Formula C₁₄H₁₂N₂O

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 52.0
  • −1 ≤ LogP ≤ 5 3.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.3
  • LogP ≤ 5 3.39
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 52.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc2nc(-c3cccc(N)c3)oc2c1
InChI 
InChI=1S/C14H12N2O/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3
InChIKey 
XTJYRJYREVBTAR-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)