Ligand profile

ZINC14985466

Virtual-screening candidate from ZINC.

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

Via homolog UniProt P07342 Formula C₇H₁₁N₃O₄S
Tanimoto 0.55
Mol. weight 233.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC14985466
UniProt (similar protein)
P07342
Tanimoto
0.547
Target protein
VK055_2778

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 233.25 Da
LogP (Crippen) -0.76
H-bond donors 1
H-bond acceptors 6
TPSA 104.28 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.43
Formula C₇H₁₁N₃O₄S

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 104.3
  • −1 ≤ LogP ≤ 5 -0.76
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 233.2
  • LogP ≤ 5 -0.76
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 104.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)c1cnn(C)c1S(N)(=O)=O
InChI 
InChI=1S/C7H11N3O4S/c1-3-14-7(11)5-4-9-10(2)6(5)15(8,12)13/h4H,3H2,1-2H3,(H2,8,12,13)
InChIKey 
ICDLJCWXRUNUNO-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)