Ligand profile

ZINC306669779

Virtual-screening candidate from ZINC.

Bound to: KP13_05521 — putative NADH flavin oxidoreductase

Via homolog UniProt Q3ZDM6 Formula C₉H₅IO₂
Tanimoto 0.62
Mol. weight 272.04 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC306669779
UniProt (similar protein)
Q3ZDM6
Tanimoto
0.621
Target protein
KP13_05521

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 272.04 Da
LogP (Crippen) 2.40
H-bond donors 0
H-bond acceptors 2
TPSA 30.21 Ų
Rotatable bonds 0
Aromatic rings 2 / 2
Heavy atoms 12
Fraction sp³ C 0.00
Formula C₉H₅IO₂

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 30.2
  • −1 ≤ LogP ≤ 5 2.40
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 272.0
  • LogP ≤ 5 2.40
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 30.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=c1ccc2cccc(I)c2o1
InChI 
InChI=1S/C9H5IO2/c10-7-3-1-2-6-4-5-8(11)12-9(6)7/h1-5H
InChIKey 
XEFPSENYVCFJER-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
8CM
Homolog
Q3ZDM6

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)