Ligand profile

ZINC91692806

Virtual-screening candidate from ZINC.

Bound to: KP13_02183 — hypothetical protein

Via homolog UniProt P9WG67 Formula C₁₁H₉NO₂S
Tanimoto 0.50
Mol. weight 219.26 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC91692806
UniProt (similar protein)
P9WG67
Tanimoto
0.500
Target protein
KP13_02183

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 219.26 Da
LogP (Crippen) 2.41
H-bond donors 1
H-bond acceptors 3
TPSA 50.19 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 15
Fraction sp³ C 0.27
Formula C₁₁H₉NO₂S

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 50.2
  • −1 ≤ LogP ≤ 5 2.41
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 219.3
  • LogP ≤ 5 2.41
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 50.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C1(c2nc3ccccc3s2)CC1
InChI 
InChI=1S/C11H9NO2S/c13-10(14)11(5-6-11)9-12-7-3-1-2-4-8(7)15-9/h1-4H,5-6H2,(H,13,14)
InChIKey 
QUWHGOUREPPWBB-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
PX5
Homolog
P9WG67

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_02183.

PDB 4

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

Ligand PDB entry

ZINC 3

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

Compound Similarity (Tanimoto)