Ligand profile

OHX

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

Bound to: KP13_01100 — Translation initiation factor IF-2

Via homolog PDB 4v8y UniProt P39730 Formula H₁₂N₆Os
Mol. weight 286.37 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OHX
PDB
4v8y
UniProt (similar protein)
P39730
Target protein
KP13_01100

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 286.37 Da
LogP (Crippen) -3.55
H-bond donors 6
H-bond acceptors 6
TPSA 156.12 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 7
Fraction sp³ C 0.00
Formula H₁₂N₆Os

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 156.1
  • −1 ≤ LogP ≤ 5 -3.55
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 286.4
  • LogP ≤ 5 -3.55
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 156.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[Os](N)(N)(N)(N)N
InChI 
InChI=1S/6H2N.Os/h6*1H2;/q6*-1;+6
InChIKey 
OWCQTVJQFLTQTE-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
['PF00163' 'PF00164' 'PF00203' 'PF00253' 'PF00312' 'PF00318' 'PF00333' 'PF00338' 'PF00400' 'PF00...

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_01100.

PDB 10

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)