Ligand profile

CHEMBL1409396

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P9WQA3 Formula C₁₆H₁₅ClN₄S
pchembl 6.08 ~831.8 nM
Mol. weight 330.84 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1409396
UniProt (similar protein)
P9WQA3
pchembl
6.080 (~831.8 nM)
Target protein
VK055_4128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 330.84 Da
LogP (Crippen) 4.17
H-bond donors 1
H-bond acceptors 5
TPSA 64.69 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.19
Formula C₁₆H₁₅ClN₄S

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 64.7
  • −1 ≤ LogP ≤ 5 4.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 330.8
  • LogP ≤ 5 4.17
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 64.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc2c(SCc3ccccc3Cl)nc(N)nc2nc1C
InChI 
InChI=1S/C16H15ClN4S/c1-9-7-12-14(19-10(9)2)20-16(18)21-15(12)22-8-11-5-3-4-6-13(11)17/h3-7H,8H2,1-2H3,(H2,18,19,20,21)
InChIKey 
IHYYXOQCBBWIHX-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)