Ligand profile

IHQ

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

Bound to: KP13_03684 — Ubiquinol oxidase subunit 1

Via homolog PDB 6koc UniProt P34956 Formula C₁₆H₂₀INO₂
Mol. weight 385.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
IHQ
PDB
6koc
UniProt (similar protein)
P34956
Target protein
KP13_03684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 385.25 Da
LogP (Crippen) 4.36
H-bond donors 1
H-bond acceptors 3
TPSA 42.23 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.44
Formula C₁₆H₂₀INO₂

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 42.2
  • −1 ≤ LogP ≤ 5 4.36
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 385.2
  • LogP ≤ 5 4.36
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 42.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC1=C(C(=O)c2ccccc2N1O)I
InChI 
InChI=1S/C16H20INO2/c1-2-3-4-5-6-11-14-15(17)16(19)12-9-7-8-10-13(12)18(14)20/h7-10,20H,2-6,11H2,1H3
InChIKey 
KWUZRGREQVAAQR-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
PF00115

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_03684.

PDB 29

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

Ligand PDB entry

ChEMBL 9

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)