Ligand profile

CHEMBL3679966

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₃H₄₃N₇O₃S
pchembl 8.40 ~4.0 nM
Mol. weight 617.82 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3679966
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 617.82 Da
LogP (Crippen) 5.79
H-bond donors 5
H-bond acceptors 8
TPSA 160.78 Ų
Rotatable bonds 17
Aromatic rings 3 / 3
Heavy atoms 44
Fraction sp³ C 0.42
Formula C₃₃H₄₃N₇O₃S

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 5.79
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 617.8
  • LogP ≤ 5 5.79
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 160.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)CC(=O)NC(C)c1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChI 
InChI=1S/C33H43N7O3S/c1-22(2)18-29(41)36-23(3)26-13-9-12-25(19-26)21-30(42)37-28(35)17-16-27(34)14-7-8-15-32-39-40-33(44-32)38-31(43)20-24-10-5-4-6-11-24/h4-6,9-13,19,22-23,34H,7-8,14-18,20-21H2,1-3H3,(H,36,41)(H2,35,37,42)(H,38,40,43)
InChIKey 
MOSPDJNMCYSLQC-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
229026
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)