Ligand profile

ZINC3237721

Virtual-screening candidate from ZINC.

Bound to: KP13_02160 — Phosphoglycerate kinase

Via homolog UniProt Q4GZG4 Formula C₁₅H₁₅NO₅S
Tanimoto 1.00
Mol. weight 321.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3237721
UniProt (similar protein)
Q4GZG4
Tanimoto
1.000
Target protein
KP13_02160

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 321.35 Da
LogP (Crippen) 2.16
H-bond donors 1
H-bond acceptors 6
TPSA 85.61 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.27
Formula C₁₅H₁₅NO₅S

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 85.6
  • −1 ≤ LogP ≤ 5 2.16
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 321.4
  • LogP ≤ 5 2.16
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 85.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(COC(=O)CCC(=O)c1cccs1)NCc1ccco1
InChI 
InChI=1S/C15H15NO5S/c17-12(13-4-2-8-22-13)5-6-15(19)21-10-14(18)16-9-11-3-1-7-20-11/h1-4,7-8H,5-6,9-10H2,(H,16,18)
InChIKey 
DMCCLJBMHCYJKH-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
CHEMBL1458486
Homolog
Q4GZG4

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02160.

PDB 3

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)