Ligand profile

ZINC8316494

Virtual-screening candidate from ZINC.

Bound to: VK055_4127 — phosphoglycerate kinase family protein

Via homolog UniProt P07378 Formula C₁₅H₁₇N₃O₂S
Tanimoto 0.90
Mol. weight 303.39 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8316494
UniProt (similar protein)
P07378
Tanimoto
0.905
Target protein
VK055_4127

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 303.39 Da
LogP (Crippen) 2.41
H-bond donors 1
H-bond acceptors 6
TPSA 55.21 Ų
Rotatable bonds 2
Aromatic rings 1 / 4
Heavy atoms 21
Fraction sp³ C 0.47
Formula C₁₅H₁₇N₃O₂S

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 2.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 303.4
  • LogP ≤ 5 2.41
  • 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)OCCCO2
InChI 
InChI=1S/C15H17N3O2S/c1-6-19-13-5-2-10(8-14(13)20-7-1)12-9-21-15(18-17-12)16-11-3-4-11/h2,5,8,11H,1,3-4,6-7,9H2,(H,16,18)
InChIKey 
OJNRUOFMWCTIBL-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)