Ligand profile

ZINC574217561

Virtual-screening candidate from ZINC.

Bound to: VK055_0807 — esterase family protein

Via homolog UniProt Q9I0F2 Formula C₁₂H₁₂F₃NO₅
Tanimoto 0.50
Mol. weight 307.22 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC574217561
UniProt (similar protein)
Q9I0F2
Tanimoto
0.500
Target protein
VK055_0807

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 307.22 Da
LogP (Crippen) 0.67
H-bond donors 3
H-bond acceptors 5
TPSA 95.86 Ų
Rotatable bonds 4
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.33
Formula C₁₂H₁₂F₃NO₅

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 0.67
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 307.2
  • LogP ≤ 5 0.67
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 95.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)[C@H](CO)NC(=O)c1cccc(C(F)(F)F)c1O
InChI 
InChI=1S/C12H12F3NO5/c1-21-11(20)8(5-17)16-10(19)6-3-2-4-7(9(6)18)12(13,14)15/h2-4,8,17-18H,5H2,1H3,(H,16,19)/t8-/m0/s1
InChIKey 
STZAKAWKYJRUPD-QMMMGPOBSA-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)