Ligand profile

ZINC14168247

Virtual-screening candidate from ZINC.

Bound to: VK055_4127 — phosphoglycerate kinase family protein

Via homolog UniProt P07378 Formula C₁₃H₁₃N₃O₂S
Tanimoto 0.86
Mol. weight 275.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14168247
UniProt (similar protein)
P07378
Tanimoto
0.857
Target protein
VK055_4127

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 275.33 Da
LogP (Crippen) 1.97
H-bond donors 1
H-bond acceptors 6
TPSA 55.21 Ų
Rotatable bonds 2
Aromatic rings 1 / 4
Heavy atoms 19
Fraction sp³ C 0.38
Formula C₁₃H₁₃N₃O₂S

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 55.2
  • −1 ≤ LogP ≤ 5 1.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 275.3
  • LogP ≤ 5 1.97
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 55.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc2c(cc1C1=NN=C(NC3CC3)SC1)OCO2
InChI 
InChI=1S/C13H13N3O2S/c1-4-11-12(18-7-17-11)5-8(1)10-6-19-13(16-15-10)14-9-2-3-9/h1,4-5,9H,2-3,6-7H2,(H,14,16)
InChIKey 
WKPTZTZQHLBOSS-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1402010
Homolog
P07378

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)