Ligand profile

ZINC3375023

Virtual-screening candidate from ZINC.

Bound to: KP13_05561 — Phosphoglycerate transport system sensor protein pgtB

Via homolog UniProt Q9X180 Formula C₁₀H₁₀O₃S
Tanimoto 0.53
Mol. weight 210.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3375023
UniProt (similar protein)
Q9X180
Tanimoto
0.528
Target protein
KP13_05561

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.25 Da
LogP (Crippen) 2.07
H-bond donors 1
H-bond acceptors 3
TPSA 54.37 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.20
Formula C₁₀H₁₀O₃S

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 54.4
  • −1 ≤ LogP ≤ 5 2.07
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.3
  • LogP ≤ 5 2.07
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 54.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)CSc1ccccc1C(=O)O
InChI 
InChI=1S/C10H10O3S/c1-7(11)6-14-9-5-3-2-4-8(9)10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey 
QIFGESFKZRVPBT-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)