Ligand profile

K3U

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

Bound to: VK055_3786 — peptide deformylase

Via homolog PDB 6jew UniProt B0VNL8 Formula C₁₉H₁₇F₃O₂S
Mol. weight 366.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
K3U
PDB
6jew
UniProt (similar protein)
B0VNL8
Target protein
VK055_3786

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.40 Da
LogP (Crippen) 4.94
H-bond donors 0
H-bond acceptors 3
TPSA 34.14 Ų
Rotatable bonds 7
Aromatic rings 2 / 2
Heavy atoms 25
Fraction sp³ C 0.26
Formula C₁₉H₁₇F₃O₂S

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 34.1
  • −1 ≤ LogP ≤ 5 4.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 366.4
  • LogP ≤ 5 4.94
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 34.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)C[C@H](CC(F)(F)F)C(=O)SCC(=O)c2ccccc2
InChI 
InChI=1S/C19H17F3O2S/c20-19(21,22)12-16(11-14-7-3-1-4-8-14)18(24)25-13-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1
InChIKey 
CADIQQIULRUWPM-MRXNPFEDSA-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
PF01327

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_3786.

PDB 11

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)