Ligand profile

EFK

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

Bound to: VK055_1512 — putative 2Fe-2S cluster-containing protein

Via homolog PDB 6fw2 UniProt Q5VT66 Formula HMoO₂
Mol. weight 128.95 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
EFK
PDB
6fw2
UniProt (similar protein)
Q5VT66
Target protein
VK055_1512

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 128.95 Da
LogP (Crippen) -0.68
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 0
Aromatic rings 0 / 0
Heavy atoms 3
Fraction sp³ C 0.00
Formula HMoO₂

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 37.3
  • −1 ≤ LogP ≤ 5 -0.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 128.9
  • LogP ≤ 5 -0.68
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O[Mo]=O
InChI 
InChI=1S/Mo.H2O.O/h;1H2;/q+1;;/p-1
InChIKey 
VEWPYRVWJVBLDN-UHFFFAOYSA-M

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
PF03473

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_1512.

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)