Ligand profile

ZINC226859898

Virtual-screening candidate from ZINC.

Bound to: KP13_00746 — Bacterioferritin

Via homolog UniProt Q9HY79 Formula C₁₅H₁₂N₂O₅S
Tanimoto 0.50
Mol. weight 332.34 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC226859898
UniProt (similar protein)
Q9HY79
Tanimoto
0.500
Target protein
KP13_00746

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.34 Da
LogP (Crippen) 1.39
H-bond donors 3
H-bond acceptors 5
TPSA 112.57 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.07
Formula C₁₅H₁₂N₂O₅S

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 112.6
  • −1 ≤ LogP ≤ 5 1.39
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.3
  • LogP ≤ 5 1.39
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 112.6
PAINS Alert

Matches PAINS filter: sulfonamide_B(41). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(O)ccc1NS(=O)(=O)c1ccc2c(c1)C(=O)NC2=O
InChI 
InChI=1S/C15H12N2O5S/c1-8-6-9(18)2-5-13(8)17-23(21,22)10-3-4-11-12(7-10)15(20)16-14(11)19/h2-7,17-18H,1H3,(H,16,19,20)
InChIKey 
TVPNKGADVBOUED-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
KT7
Homolog
Q9HY79

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_00746.

PDB 13

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)