Ligand profile

ZINC3896782

Virtual-screening candidate from ZINC.

Bound to: KP13_00746 — Bacterioferritin

Via homolog UniProt Q9HY79 Formula C₁₄H₈O₃
Tanimoto 0.50
Mol. weight 224.21 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3896782
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 224.21 Da
LogP (Crippen) 2.17
H-bond donors 1
H-bond acceptors 3
TPSA 54.37 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 17
Fraction sp³ C 0.00
Formula C₁₄H₈O₃

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 54.4
  • −1 ≤ LogP ≤ 5 2.17
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.2
  • LogP ≤ 5 2.17
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 54.4
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1c2ccccc2C(=O)c2cc(O)ccc21
InChI 
InChI=1S/C14H8O3/c15-8-5-6-11-12(7-8)14(17)10-4-2-1-3-9(10)13(11)16/h1-7,15H
InChIKey 
GCDBEYOJCZLKMC-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)