Ligand profile

TK9

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_0681 — alpha/beta hydrolase fold family protein

Via homolog PDB 7a7g UniProt P34913 Formula C₂₁H₂₂F₃NO₄
Mol. weight 409.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
TK9
PDB
7a7g
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 409.40 Da
LogP (Crippen) 4.30
H-bond donors 2
H-bond acceptors 3
TPSA 75.63 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 29
Fraction sp³ C 0.33
Formula C₂₁H₂₂F₃NO₄

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 75.6
  • −1 ≤ LogP ≤ 5 4.30
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 409.4
  • LogP ≤ 5 4.30
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 75.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](Cc1ccc(cc1)C(=O)NCc2ccc(cc2C(F)(F)F)OC)C(=O)O
InChI 
InChI=1S/C21H22F3NO4/c1-3-14(20(27)28)10-13-4-6-15(7-5-13)19(26)25-12-16-8-9-17(29-2)11-18(16)21(22,23)24/h4-9,11,14H,3,10,12H2,1-2H3,(H,25,26)(H,27,28)/t14-/m1/s1
InChIKey 
VPAHYLNIDWFBPW-CQSZACIVSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00561

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_0681.

PDB 98

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

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)