Ligand profile

ZINC575432149

Virtual-screening candidate from ZINC.

Bound to: KP13_00746 — Bacterioferritin

Via homolog UniProt Q9HY79 Formula C₉H₄BrNO₃
Tanimoto 0.50
Mol. weight 254.04 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC575432149
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 254.04 Da
LogP (Crippen) 0.90
H-bond donors 1
H-bond acceptors 3
TPSA 63.24 Ų
Rotatable bonds 0
Aromatic rings 1 / 2
Heavy atoms 14
Fraction sp³ C 0.00
Formula C₉H₄BrNO₃

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 63.2
  • −1 ≤ LogP ≤ 5 0.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 254.0
  • LogP ≤ 5 0.90
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 63.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1NC(=O)c2cc(Br)ccc2C1=O
InChI 
InChI=1S/C9H4BrNO3/c10-4-1-2-5-6(3-4)8(13)11-9(14)7(5)12/h1-3H,(H,11,13,14)
InChIKey 
VMNGQFZYSIWVFO-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)