Ligand profile

3EP

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

Bound to: VK055_1723 — sulfatase family protein

Via homolog PDB 6li6 UniProt A0A0R6L508 Formula C₆H₁₅P
Mol. weight 118.16 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
3EP
PDB
6li6
UniProt (similar protein)
A0A0R6L508
Target protein
VK055_1723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 118.16 Da
LogP (Crippen) 2.53
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 3
Aromatic rings 0 / 0
Heavy atoms 7
Fraction sp³ C 1.00
Formula C₆H₁₅P

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 2.53
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 118.2
  • LogP ≤ 5 2.53
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCP(CC)CC
InChI 
InChI=1S/C6H15P/c1-4-7(5-2)6-3/h4-6H2,1-3H3
InChIKey 
RXJKFRMDXUJTEX-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
PF00884

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_1723.

PDB 3

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 31

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)