Ligand profile

CHEMBL3679965

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₁H₃₆F₃N₇O₃S
pchembl 8.40 ~4.0 nM
Mol. weight 643.74 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3679965
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 643.74 Da
LogP (Crippen) 5.70
H-bond donors 5
H-bond acceptors 8
TPSA 160.78 Ų
Rotatable bonds 16
Aromatic rings 3 / 3
Heavy atoms 45
Fraction sp³ C 0.39
Formula C₃₁H₃₆F₃N₇O₃S

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 160.8
  • −1 ≤ LogP ≤ 5 5.70
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 643.7
  • LogP ≤ 5 5.70
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 160.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(NC(=O)CC(F)(F)F)c1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChI 
InChI=1S/C31H36F3N7O3S/c1-20(37-28(44)19-31(32,33)34)23-11-7-10-22(16-23)18-26(42)38-25(36)15-14-24(35)12-5-6-13-29-40-41-30(45-29)39-27(43)17-21-8-3-2-4-9-21/h2-4,7-11,16,20,35H,5-6,12-15,17-19H2,1H3,(H,37,44)(H2,36,38,42)(H,39,41,43)
InChIKey 
CVCGLNQVOVUMKD-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
229025
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)