Ligand profile

5DQ

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

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

Via homolog PDB 5als UniProt P34913 Formula C₁₈H₁₇F₃N₄O₂S
Mol. weight 410.42 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
5DQ
PDB
5als
UniProt (similar protein)
P34913
Target protein
VK055_0681

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 410.42 Da
LogP (Crippen) 3.86
H-bond donors 2
H-bond acceptors 4
TPSA 87.74 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.33
Formula C₁₈H₁₇F₃N₄O₂S

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 87.7
  • −1 ≤ LogP ≤ 5 3.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 410.4
  • LogP ≤ 5 3.86
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 87.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1c2[nH]c3c(ccnc3n2)S(=O)(=O)NC4CCCC4)C(F)(F)F
InChI 
InChI=1S/C18H17F3N4O2S/c19-18(20,21)12-7-5-11(6-8-12)16-23-15-14(9-10-22-17(15)24-16)28(26,27)25-13-3-1-2-4-13/h5-10,13,25H,1-4H2,(H,22,23,24)
InChIKey 
JBHHWVFQIGPHPU-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
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)