Ligand profile

SV7

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

Bound to: VK055_2016 — arylsulfatase

Via homolog PDB 4cxs UniProt P51691 Formula C₆H₇O₃P
Mol. weight 158.09 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
SV7
PDB
4cxs
UniProt (similar protein)
P51691
Target protein
VK055_2016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 158.09 Da
LogP (Crippen) 0.49
H-bond donors 2
H-bond acceptors 1
TPSA 57.53 Ų
Rotatable bonds 1
Aromatic rings 1 / 1
Heavy atoms 10
Fraction sp³ C 0.00
Formula C₆H₇O₃P

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 57.5
  • −1 ≤ LogP ≤ 5 0.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 158.1
  • LogP ≤ 5 0.49
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 57.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)P(=O)(O)O
InChI 
InChI=1S/C6H7O3P/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H2,7,8,9)
InChIKey 
QLZHNIAADXEJJP-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_2016.

PDB 4

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 50

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

Compound Similarity (Tanimoto)