Ligand profile

U98

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

Bound to: VK055_1374 — 3-oxoacyl-[acyl-carrier-protein] reductase

Via homolog PDB 4bo3 UniProt O54438 Formula C₁₂H₁₀F₃N₃O₂S
Mol. weight 317.29 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
U98
PDB
4bo3
UniProt (similar protein)
O54438
Target protein
VK055_1374

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 317.29 Da
LogP (Crippen) 2.49
H-bond donors 2
H-bond acceptors 4
TPSA 85.08 Ų
Rotatable bonds 3
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.08
Formula C₁₂H₁₀F₃N₃O₂S

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 85.1
  • −1 ≤ LogP ≤ 5 2.49
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 317.3
  • LogP ≤ 5 2.49
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 85.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)Nc2c(cccn2)S(=O)(=O)N)C(F)(F)F
InChI 
InChI=1S/C12H10F3N3O2S/c13-12(14,15)8-3-1-4-9(7-8)18-11-10(21(16,19)20)5-2-6-17-11/h1-7H,(H,17,18)(H2,16,19,20)
InChIKey 
WOYXTNYWFYWXFO-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
PF13561

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_1374.

PDB 17

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

Ligand PDB entry

ChEMBL 5

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)