Ligand profile

ZINC3860201

Virtual-screening candidate from ZINC.

Bound to: KP13_00746 — Bacterioferritin

Via homolog UniProt Q9HY79 Formula C₁₄H₈O₄
Tanimoto 0.56
Mol. weight 240.21 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3860201
UniProt (similar protein)
Q9HY79
Tanimoto
0.560
Target protein
KP13_00746

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 240.21 Da
LogP (Crippen) 1.87
H-bond donors 2
H-bond acceptors 4
TPSA 74.60 Ų
Rotatable bonds 0
Aromatic rings 2 / 3
Heavy atoms 18
Fraction sp³ C 0.00
Formula C₁₄H₈O₄

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 1.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 240.2
  • LogP ≤ 5 1.87
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 74.6
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=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
InChI 
InChI=1S/C14H8O4/c15-7-1-3-9-11(5-7)14(18)10-4-2-8(16)6-12(10)13(9)17/h1-6,15-16H
InChIKey 
APAJFZPFBHMFQR-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)