Ligand profile

OMO

Ligand co-crystallized with this exact protein (Protein Data Bank).

Bound to: VK055_2546 — dpiB

Direct evidence PDB 1p0z UniProt P52687 Formula H₂MoO₃⁶⁺
Mol. weight 145.95 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
OMO
PDB
1p0z
UniProt (this protein)
P52687
Target protein
VK055_2546

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 145.95 Da
LogP (Crippen) -1.24
H-bond donors 2
H-bond acceptors 1
TPSA 57.53 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 4
Fraction sp³ C 0.00
Formula H₂MoO₃⁶⁺

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 57.5
  • −1 ≤ LogP ≤ 5 -1.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 146.0
  • LogP ≤ 5 -1.24
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[Mo+6](=O)O
InChI 
InChI=1S/Mo.2H2O.O/h;2*1H2;/q+8;;;/p-2
InChIKey 
GKDPEXRCAVYDOG-UHFFFAOYSA-L

Provenance

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

Method
LigQ sequence
Source
PDB
Binding sites
PF17203

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_2546.

PDB 3

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)