Ligand profile

ZINC3122032

Virtual-screening candidate from ZINC.

Bound to: KP13_05561 — Phosphoglycerate transport system sensor protein pgtB

Via homolog UniProt Q9X180 Formula C₁₀H₈O₆S
Tanimoto 0.53
Mol. weight 256.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3122032
UniProt (similar protein)
Q9X180
Tanimoto
0.529
Target protein
KP13_05561

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.23 Da
LogP (Crippen) 1.01
H-bond donors 3
H-bond acceptors 4
TPSA 111.90 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 17
Fraction sp³ C 0.10
Formula C₁₀H₈O₆S

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 111.9
  • −1 ≤ LogP ≤ 5 1.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 256.2
  • LogP ≤ 5 1.01
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 111.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccccc1SC(C(=O)O)C(=O)O
InChI 
InChI=1S/C10H8O6S/c11-8(12)5-3-1-2-4-6(5)17-7(9(13)14)10(15)16/h1-4,7H,(H,11,12)(H,13,14)(H,15,16)
InChIKey 
WAWYWSXOJZFISG-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
EMT
Homolog
Q9X180

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_05561.

PDB 3

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)