Ligand profile

MO

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

Bound to: VK055_0238 — nitrate reductase, alpha subunit

Via homolog PDB 1r27 UniProt P09152 Formula Mo
Mol. weight 95.94 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MO
PDB
1r27
UniProt (similar protein)
P09152
Target protein
VK055_0238

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 95.94 Da
LogP (Crippen) -0.00
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 1
Fraction sp³ C 0.00
Formula Mo

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 0.0
  • −1 ≤ LogP ≤ 5 -0.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 95.9
  • LogP ≤ 5 -0.00
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[Mo]
InChI 
InChI=1S/Mo
InChIKey 
ZOKXTWBITQBERF-UHFFFAOYSA-N

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
PF00384

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_0238.

PDB 12

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)