Ligand profile

CHEMBL3675155

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₂H₃₄F₃N₇O₄S
pchembl 8.40 ~4.0 nM
Mol. weight 669.73 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675155
UniProt (similar protein)
O94925
pchembl
8.400 (~4.0 nM)
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 669.73 Da
LogP (Crippen) 4.58
H-bond donors 4
H-bond acceptors 9
TPSA 159.09 Ų
Rotatable bonds 15
Aromatic rings 4 / 4
Heavy atoms 47
Fraction sp³ C 0.34
Formula C₃₂H₃₄F₃N₇O₄S

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 159.1
  • −1 ≤ LogP ≤ 5 4.58
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 669.7
  • LogP ≤ 5 4.58
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 159.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(O)(CC(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1)C(F)(F)F
InChI 
InChI=1S/C32H34F3N7O4S/c1-31(46,32(33,34)35)19-28(45)36-20-23-11-7-10-22(16-23)18-27(44)38-30-42-41-29(47-30)13-6-5-12-24-14-15-25(40-39-24)37-26(43)17-21-8-3-2-4-9-21/h2-4,7-11,14-16,46H,5-6,12-13,17-20H2,1H3,(H,36,45)(H,37,40,43)(H,38,42,44)
InChIKey 
XRBUFFQGFMKGFP-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
228980
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)