Ligand profile

12J

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1798 — succinate dehydrogenase, flavoprotein subunit

Via homolog PDB 4ysz UniProt Q33862 Formula C₁₆H₁₆INO₂
Mol. weight 381.21 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
12J
PDB
4ysz
UniProt (similar protein)
Q33862
Target protein
VK055_1798

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 381.21 Da
LogP (Crippen) 4.33
H-bond donors 1
H-bond acceptors 2
TPSA 38.33 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.19
Formula C₁₆H₁₆INO₂

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 38.3
  • −1 ≤ LogP ≤ 5 4.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 381.2
  • LogP ≤ 5 4.33
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 38.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)Oc1cccc(c1)NC(=O)c2ccccc2I
InChI 
InChI=1S/C16H16INO2/c1-11(2)20-13-7-5-6-12(10-13)18-16(19)14-8-3-4-9-15(14)17/h3-11H,1-2H3,(H,18,19)
InChIKey 
NBAUMFNNRDRNGY-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01127' 'PF05328' 'PF13534

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_1798.

PDB 40

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)