Ligand profile

CHEMBL3680034

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₁H₃₂F₃N₇O₄S
pchembl 8.30 ~5.0 nM
Mol. weight 655.70 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3680034
UniProt (similar protein)
O94925
pchembl
8.300 (~5.0 nM)
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 655.70 Da
LogP (Crippen) 4.19
H-bond donors 4
H-bond acceptors 9
TPSA 159.09 Ų
Rotatable bonds 14
Aromatic rings 4 / 4
Heavy atoms 46
Fraction sp³ C 0.32
Formula C₃₁H₃₂F₃N₇O₄S

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 4.19
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 655.7
  • LogP ≤ 5 4.19
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 159.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@](O)(C(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1)C(F)(F)F
InChI 
InChI=1S/C31H32F3N7O4S/c1-30(45,31(32,33)34)28(44)35-19-22-11-7-10-21(16-22)18-26(43)37-29-41-40-27(46-29)13-6-5-12-23-14-15-24(39-38-23)36-25(42)17-20-8-3-2-4-9-20/h2-4,7-11,14-16,45H,5-6,12-13,17-19H2,1H3,(H,35,44)(H,36,39,42)(H,37,41,43)/t30-/m1/s1
InChIKey 
XMMGDEJBFVOKEG-SSEXGKCCSA-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
198753
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)