Ligand profile

CHEMBL5612019

Bioactivity hit from ChEMBL on a similar protein.

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

Via homolog UniProt P34914 Formula C₂₄H₁₉F₃N₄O₄S
pchembl 9.42 ~0.4 nM
Mol. weight 516.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5612019
UniProt (similar protein)
P34914
pchembl
9.420 (~0.4 nM)
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 516.50 Da
LogP (Crippen) 4.77
H-bond donors 3
H-bond acceptors 5
TPSA 123.41 Ų
Rotatable bonds 6
Aromatic rings 4 / 4
Heavy atoms 36
Fraction sp³ C 0.08
Formula C₂₄H₁₉F₃N₄O₄S

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 123.4
  • −1 ≤ LogP ≤ 5 4.77
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 516.5
  • LogP ≤ 5 4.77
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 123.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NS(=O)(=O)c1ccc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)cc1
InChI 
InChI=1S/C24H19F3N4O4S/c25-24(26,27)35-20-7-1-15(2-8-20)13-30-23(32)31-19-6-3-17-11-18(14-29-22(17)12-19)16-4-9-21(10-5-16)36(28,33)34/h1-12,14H,13H2,(H2,28,33,34)(H2,30,31,32)
InChIKey 
SNYBDYPXGODNOS-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Curation
pdb_similarity_tanimoto
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 99

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

Ligand PDB entry

ChEMBL 99

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)