Ligand profile

ZINC2559890

Virtual-screening candidate from ZINC.

Bound to: VK055_1723 — sulfatase family protein

Via homolog UniProt A0A0R6L508 Formula C₁₁H₂₆P₂
Tanimoto 0.54
Mol. weight 220.28 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2559890
UniProt (similar protein)
A0A0R6L508
Tanimoto
0.538
Target protein
VK055_1723

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 220.28 Da
LogP (Crippen) 4.42
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₁₁H₂₆P₂

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 4.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 220.3
  • LogP ≤ 5 4.42
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCP(CC)CCCP(CC)CC
InChI 
InChI=1S/C11H26P2/c1-5-12(6-2)10-9-11-13(7-3)8-4/h5-11H2,1-4H3
InChIKey 
UDQOBFJTYHSIPJ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
3EP
Homolog
A0A0R6L508

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 4

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

Ligand PDB entry

ZINC 30

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

Compound Similarity (Tanimoto)