Ligand profile

ZINC208543

Virtual-screening candidate from ZINC.

Bound to: KP13_00746 — Bacterioferritin

Via homolog UniProt Q9HY79 Formula C₁₂H₁₃NO₂
Tanimoto 0.52
Mol. weight 203.24 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC208543
UniProt (similar protein)
Q9HY79
Tanimoto
0.517
Target protein
KP13_00746

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 203.24 Da
LogP (Crippen) 1.87
H-bond donors 1
H-bond acceptors 2
TPSA 46.17 Ų
Rotatable bonds 0
Aromatic rings 1 / 2
Heavy atoms 15
Fraction sp³ C 0.33
Formula C₁₂H₁₃NO₂

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 46.2
  • −1 ≤ LogP ≤ 5 1.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 203.2
  • LogP ≤ 5 1.87
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 46.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)c1ccc2c(c1)C(=O)NC2=O
InChI 
InChI=1S/C12H13NO2/c1-12(2,3)7-4-5-8-9(6-7)11(15)13-10(8)14/h4-6H,1-3H3,(H,13,14,15)
InChIKey 
MQAXXSNRKXXVON-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)