Ligand profile

ZINC1600154

Virtual-screening candidate from ZINC.

Bound to: VK055_2016 — arylsulfatase

Via homolog UniProt P51691 Formula C₁₄H₁₆O₄P₂
Tanimoto 0.59
Mol. weight 310.23 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1600154
UniProt (similar protein)
P51691
Tanimoto
0.591
Target protein
VK055_2016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 310.23 Da
LogP (Crippen) 2.18
H-bond donors 2
H-bond acceptors 2
TPSA 74.60 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.14
Formula C₁₄H₁₆O₄P₂

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 74.6
  • −1 ≤ LogP ≤ 5 2.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 310.2
  • LogP ≤ 5 2.18
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[P@](O)(CC[P@](=O)(O)c1ccccc1)c1ccccc1
InChI 
InChI=1S/C14H16O4P2/c15-19(16,13-7-3-1-4-8-13)11-12-20(17,18)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,15,16)(H,17,18)
InChIKey 
FYLYSEXHKNLCOF-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
SV7
Homolog
P51691

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_2016.

PDB 5

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

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)