Ligand profile

CHEMBL1546048

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4127 — phosphoglycerate kinase family protein

Via homolog UniProt P07378 Formula C₁₉H₁₂N₂O₆S₃
Mol. weight 460.51 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1546048
UniProt (similar protein)
P07378
Target protein
VK055_4127

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 460.51 Da
LogP (Crippen) 3.69
H-bond donors 2
H-bond acceptors 8
TPSA 120.94 Ų
Rotatable bonds 6
Aromatic rings 3 / 4
Heavy atoms 30
Fraction sp³ C 0.11
Formula C₁₉H₁₂N₂O₆S₃

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 120.9
  • −1 ≤ LogP ≤ 5 3.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 460.5
  • LogP ≤ 5 3.69
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 120.9
PAINS Alert

Matches PAINS filter: ene_rhod_A(235). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC(C(=O)O)N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S
InChI 
InChI=1S/C19H12N2O6S3/c22-15(23)8-11(18(25)26)21-17(24)14(30-19(21)28)7-9-5-6-12(27-9)16-20-10-3-1-2-4-13(10)29-16/h1-7,11H,8H2,(H,22,23)(H,25,26)/b14-7-
InChIKey 
ZUTDAWTWLZTAEP-AUWJEWJLSA-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
PF00162

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_4127.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

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)