Ligand profile

ZINC2675142

Virtual-screening candidate from ZINC.

Bound to: KP13_05561 — Phosphoglycerate transport system sensor protein pgtB

Via homolog UniProt Q9X180 Formula C₁₆H₁₄O₄S₂
Tanimoto 0.55
Mol. weight 334.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2675142
UniProt (similar protein)
Q9X180
Tanimoto
0.545
Target protein
KP13_05561

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 334.42 Da
LogP (Crippen) 3.97
H-bond donors 2
H-bond acceptors 4
TPSA 74.60 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.12
Formula C₁₆H₁₄O₄S₂

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 74.6
  • −1 ≤ LogP ≤ 5 3.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 334.4
  • LogP ≤ 5 3.97
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccccc1SCCSc1ccccc1C(=O)O
InChI 
InChI=1S/C16H14O4S2/c17-15(18)11-5-1-3-7-13(11)21-9-10-22-14-8-4-2-6-12(14)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKey 
CMYXUFZFWQIKBK-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)