Ligand profile

ZINC7262012

Virtual-screening candidate from ZINC.

Bound to: KP13_05561 — Phosphoglycerate transport system sensor protein pgtB

Via homolog UniProt Q9X180 Formula C₁₁H₁₄O₂S
Tanimoto 0.54
Mol. weight 210.30 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7262012
UniProt (similar protein)
Q9X180
Tanimoto
0.541
Target protein
KP13_05561

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.30 Da
LogP (Crippen) 3.28
H-bond donors 1
H-bond acceptors 2
TPSA 37.30 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.36
Formula C₁₁H₁₄O₂S

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 37.3
  • −1 ≤ LogP ≤ 5 3.28
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.3
  • LogP ≤ 5 3.28
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCSc1ccccc1C(=O)O
InChI 
InChI=1S/C11H14O2S/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
InChIKey 
XBAKLNIZALFPMK-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)