Ligand profile

ZINC105377

Virtual-screening candidate from ZINC.

Bound to: VK055_2536 — dihydrodipicolinate reductase

Via homolog UniProt Q8DEM0 Formula C₅H₃IO₃
Tanimoto 0.67
Mol. weight 237.98 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC105377
UniProt (similar protein)
Q8DEM0
Tanimoto
0.667
Target protein
VK055_2536

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 237.98 Da
LogP (Crippen) 1.58
H-bond donors 1
H-bond acceptors 2
TPSA 50.44 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 9
Fraction sp³ C 0.00
Formula C₅H₃IO₃

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 50.4
  • −1 ≤ LogP ≤ 5 1.58
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 238.0
  • LogP ≤ 5 1.58
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 50.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc(I)o1
InChI 
InChI=1S/C5H3IO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
InChIKey 
UKRYIKCRRFOEOD-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
7FN
Homolog
Q8DEM0

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2536.

PDB 8

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)