Ligand profile

DDZ

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

Bound to: VK055_2016 — arylsulfatase

Via homolog PDB 6g60 UniProt O69787 Formula C₃H₇NO₄
Mol. weight 121.09 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DDZ
PDB
6g60
UniProt (similar protein)
O69787
Target protein
VK055_2016

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 121.09 Da
LogP (Crippen) -2.29
H-bond donors 4
H-bond acceptors 4
TPSA 103.78 Ų
Rotatable bonds 2
Aromatic rings 0 / 0
Heavy atoms 8
Fraction sp³ C 0.67
Formula C₃H₇NO₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 103.8
  • −1 ≤ LogP ≤ 5 -2.29
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 121.1
  • LogP ≤ 5 -2.29
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 103.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
[C@H](C(O)O)(C(=O)O)N
InChI 
InChI=1S/C3H7NO4/c4-1(2(5)6)3(7)8/h1-2,5-6H,4H2,(H,7,8)/t1-/m0/s1
InChIKey 
WBZJYDPZNNYSJU-SFOWXEAESA-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' 'PF01663

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)