Ligand profile

ZINC149502011

Virtual-screening candidate from ZINC.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt D3Z7P3 Formula C₁₉H₁₉F₃N₆O₂S
Tanimoto 0.72
Mol. weight 452.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC149502011
UniProt (similar protein)
D3Z7P3
Tanimoto
0.721
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 452.46 Da
LogP (Crippen) 3.56
H-bond donors 2
H-bond acceptors 8
TPSA 115.91 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.32
Formula C₁₉H₁₉F₃N₆O₂S

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 115.9
  • −1 ≤ LogP ≤ 5 3.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 452.5
  • LogP ≤ 5 3.56
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 115.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1
InChI 
InChI=1S/C19H19F3N6O2S/c20-19(21,22)30-14-6-3-4-12(10-14)11-16(29)24-15-9-8-13(25-26-15)5-1-2-7-17-27-28-18(23)31-17/h3-4,6,8-10H,1-2,5,7,11H2,(H2,23,28)(H,24,26,29)
InChIKey 
SXFQBUKKIKMRPM-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
63J
Homolog
D3Z7P3

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_05261.

PDB 14

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 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)