Ligand profile

ZINC87489300

Virtual-screening candidate from ZINC.

Bound to: VK055_2778 — 3D-(3,5/4)-trihydroxycyclohexane-1,2-dione hydrolase

Via homolog UniProt P07342 Formula C₁₁H₁₇N₃O₆S
Tanimoto 0.56
Mol. weight 319.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC87489300
UniProt (similar protein)
P07342
Tanimoto
0.561
Target protein
VK055_2778

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 319.34 Da
LogP (Crippen) -0.56
H-bond donors 1
H-bond acceptors 8
TPSA 116.59 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.55
Formula C₁₁H₁₇N₃O₆S

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 116.6
  • −1 ≤ LogP ≤ 5 -0.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 319.3
  • LogP ≤ 5 -0.56
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 116.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)CNS(=O)(=O)c1c(C(=O)OCC)cnn1C
InChI 
InChI=1S/C11H17N3O6S/c1-4-19-9(15)7-13-21(17,18)10-8(6-12-14(10)3)11(16)20-5-2/h6,13H,4-5,7H2,1-3H3
InChIKey 
WJUCVULMDZJZNI-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
CHEMBL2313155
Homolog
P07342

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_2778.

PDB 19

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

Ligand PDB entry

ChEMBL 8

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)