Ligand profile

ZINC38167261

Virtual-screening candidate from ZINC.

Bound to: KP13_01587 — Transcriptional regulator kdgR

Via homolog UniProt Q43992 Formula C₁₀H₈O₅
Tanimoto 0.57
Mol. weight 208.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38167261
UniProt (similar protein)
Q43992
Tanimoto
0.567
Target protein
KP13_01587

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.17 Da
LogP (Crippen) 0.62
H-bond donors 2
H-bond acceptors 4
TPSA 91.67 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.10
Formula C₁₀H₈O₅

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 91.7
  • −1 ≤ LogP ≤ 5 0.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.2
  • LogP ≤ 5 0.62
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 91.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C(=O)CC(=O)c1cccc(O)c1
InChI 
InChI=1S/C10H8O5/c11-7-3-1-2-6(4-7)8(12)5-9(13)10(14)15/h1-4,11H,5H2,(H,14,15)
InChIKey 
PVTGWSQYMNAUSD-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
3HB
Homolog
Q43992

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_01587.

PDB 4

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)