Ligand profile

ZINC43214931

Virtual-screening candidate from ZINC.

Bound to: KP13_05521 — putative NADH flavin oxidoreductase

Via homolog UniProt B0JDW3 Formula C₉H₆Br₂O
Tanimoto 0.52
Mol. weight 289.95 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC43214931
UniProt (similar protein)
B0JDW3
Tanimoto
0.522
Target protein
KP13_05521

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 289.95 Da
LogP (Crippen) 3.59
H-bond donors 0
H-bond acceptors 1
TPSA 17.07 Ų
Rotatable bonds 2
Aromatic rings 1 / 1
Heavy atoms 12
Fraction sp³ C 0.00
Formula C₉H₆Br₂O

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 17.1
  • −1 ≤ LogP ≤ 5 3.59
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 290.0
  • LogP ≤ 5 3.59
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 17.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=Cc1ccc(C=C(Br)Br)cc1
InChI 
InChI=1S/C9H6Br2O/c10-9(11)5-7-1-3-8(6-12)4-2-7/h1-6H
InChIKey 
FAXHCCNMGHHQFM-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
HBA
Homolog
B0JDW3

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_05521.

PDB 7

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)