Ligand profile

PXD

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

Bound to: KP13_00081 — Acetolactate synthase isozyme 1 large subunit

Via homolog PDB 5wj1 UniProt P17597 Formula C₁₆H₁₄F₅N₅O₅S
Mol. weight 483.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PXD
PDB
5wj1
UniProt (similar protein)
P17597
Target protein
KP13_00081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.38 Da
LogP (Crippen) 2.61
H-bond donors 1
H-bond acceptors 9
TPSA 116.94 Ų
Rotatable bonds 8
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.31
Formula C₁₆H₁₄F₅N₅O₅S

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 116.9
  • −1 ≤ LogP ≤ 5 2.61
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 483.4
  • LogP ≤ 5 2.61
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 116.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)OC
InChI 
InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)
InChIKey 
SYJGKVOENHZYMQ-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
PF00205' 'PF02775' 'PF02776

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00081.

PDB 21

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

Ligand PDB entry

ChEMBL 36

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)