Ligand profile

ZINC340731

Virtual-screening candidate from ZINC.

Bound to: VK055_0807 — esterase family protein

Via homolog UniProt Q9I0F2 Formula C₁₂H₁₅NO₅
Tanimoto 0.57
Mol. weight 253.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC340731
UniProt (similar protein)
Q9I0F2
Tanimoto
0.571
Target protein
VK055_0807

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 253.25 Da
LogP (Crippen) 0.26
H-bond donors 3
H-bond acceptors 4
TPSA 95.86 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.33
Formula C₁₂H₁₅NO₅

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 95.9
  • −1 ≤ LogP ≤ 5 0.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 253.3
  • LogP ≤ 5 0.26
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 95.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOc1ccccc1C(=O)N[C@@H](CO)C(=O)O
InChI 
InChI=1S/C12H15NO5/c1-2-18-10-6-4-3-5-8(10)11(15)13-9(7-14)12(16)17/h3-6,9,14H,2,7H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKey 
UADGUCTUMSPQNF-VIFPVBQESA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
DBS
Homolog
Q9I0F2

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_0807.

PDB 5

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)