Ligand profile

CHEMBL4469040

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₂₆H₂₄F₃N₇O₃Se
pchembl 9.00 ~1.0 nM
Mol. weight 618.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4469040
UniProt (similar protein)
O94925
pchembl
9.000 (~1.0 nM)
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 618.48 Da
LogP (Crippen) 3.55
H-bond donors 2
H-bond acceptors 8
TPSA 131.88 Ų
Rotatable bonds 12
Aromatic rings 4 / 4
Heavy atoms 40
Fraction sp³ C 0.27
Formula C₂₆H₂₄F₃N₇O₃Se

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 131.9
  • −1 ≤ LogP ≤ 5 3.55
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 618.5
  • LogP ≤ 5 3.55
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 131.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1
InChI 
InChI=1S/C26H24F3N7O3Se/c27-26(28,29)39-20-9-5-6-17(14-20)15-22(37)31-21-12-11-18(33-34-21)7-1-2-10-24-35-36-25(40-24)32-23(38)16-19-8-3-4-13-30-19/h3-6,8-9,11-14H,1-2,7,10,15-16H2,(H,31,34,37)(H,32,36,38)
InChIKey 
KWZUDGWKTNIKJY-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
Activity
Active
Curation
pdb_similarity_tanimoto
Binding sites
PF04960

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 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)