Ligand profile

MOO

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

Bound to: KP13_01986 — Molybdopterin adenylyltransferase

Via homolog PDB 5eru UniProt Q03555 Formula MoO₄²⁻
Mol. weight 159.94 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MOO
PDB
5eru
UniProt (similar protein)
Q03555
Target protein
KP13_01986

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 159.94 Da
LogP (Crippen) -2.62
H-bond donors 0
H-bond acceptors 4
TPSA 80.26 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 5
Fraction sp³ C 0.00
Formula MoO₄²⁻

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 80.3
  • −1 ≤ LogP ≤ 5 -2.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 159.9
  • LogP ≤ 5 -2.62
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 80.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[O-][Mo](=O)(=O)[O-]
InChI 
InChI=1S/Mo.4O/q;;;2*-1
InChIKey 
MEFBJEMVZONFCJ-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
PF00994

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_01986.

PDB 9

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)