Ligand profile

ZINC36756666

Virtual-screening candidate from ZINC.

Bound to: VK055_3188 — nucleotide sugar dehydrogenase family protein

Via homolog UniProt P95708 Formula C₁₀H₁₂N₂O₃
Tanimoto 0.61
Mol. weight 208.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC36756666
UniProt (similar protein)
P95708
Tanimoto
0.607
Target protein
VK055_3188

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.22 Da
LogP (Crippen) 0.92
H-bond donors 2
H-bond acceptors 3
TPSA 79.29 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 15
Fraction sp³ C 0.30
Formula C₁₀H₁₂N₂O₃

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 79.3
  • −1 ≤ LogP ≤ 5 0.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.2
  • LogP ≤ 5 0.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 79.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)NC(=O)c1cccc(C(=O)O)n1
InChI 
InChI=1S/C10H12N2O3/c1-6(2)11-9(13)7-4-3-5-8(12-7)10(14)15/h3-6H,1-2H3,(H,11,13)(H,14,15)
InChIKey 
KUIKTNDHAKHZDQ-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
PDC
Homolog
P95708

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_3188.

PDB 4

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)