Ligand profile

CHEMBL1534514

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WQA3 Formula C₁₉H₁₈N₄OS
pchembl 6.07 ~851.1 nM
Mol. weight 350.45 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1534514
UniProt (similar protein)
P9WQA3
pchembl
6.070 (~851.1 nM)
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.45 Da
LogP (Crippen) 3.60
H-bond donors 0
H-bond acceptors 6
TPSA 56.30 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 25
Fraction sp³ C 0.26
Formula C₁₉H₁₈N₄OS

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 56.3
  • −1 ≤ LogP ≤ 5 3.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 350.4
  • LogP ≤ 5 3.60
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 56.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N#Cc1nc(-c2cccs2)oc1N1CCN(Cc2ccccc2)CC1
InChI 
InChI=1S/C19H18N4OS/c20-13-16-19(24-18(21-16)17-7-4-12-25-17)23-10-8-22(9-11-23)14-15-5-2-1-3-6-15/h1-7,12H,8-11,14H2
InChIKey 
DKOVEXNOIZABKV-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)