Ligand profile

CHEMBL3679967

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₂₉H₃₇N₇O₄S₂
pchembl 8.40 ~4.0 nM
Mol. weight 611.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3679967
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 611.79 Da
LogP (Crippen) 4.18
H-bond donors 5
H-bond acceptors 9
TPSA 177.85 Ų
Rotatable bonds 16
Aromatic rings 3 / 3
Heavy atoms 42
Fraction sp³ C 0.38
Formula C₂₉H₃₇N₇O₄S₂

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 177.8
  • −1 ≤ LogP ≤ 5 4.18
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 611.8
  • LogP ≤ 5 4.18
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 177.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(NS(C)(=O)=O)c1cccc(CC(=O)NC(=N)CCC(=N)CCCCc2nnc(NC(=O)Cc3ccccc3)s2)c1
InChI 
InChI=1S/C29H37N7O4S2/c1-20(36-42(2,39)40)23-12-8-11-22(17-23)19-26(37)32-25(31)16-15-24(30)13-6-7-14-28-34-35-29(41-28)33-27(38)18-21-9-4-3-5-10-21/h3-5,8-12,17,20,30,36H,6-7,13-16,18-19H2,1-2H3,(H2,31,32,37)(H,33,35,38)
InChIKey 
XGYLWGANBWYYTC-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
229027
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)