Ligand profile

CHEMBL3679976

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₂₈H₃₀N₆O₄S₂
pchembl 8.30 ~5.0 nM
Mol. weight 578.72 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3679976
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 578.72 Da
LogP (Crippen) 3.80
H-bond donors 2
H-bond acceptors 9
TPSA 143.90 Ų
Rotatable bonds 13
Aromatic rings 4 / 4
Heavy atoms 40
Fraction sp³ C 0.29
Formula C₂₈H₃₀N₆O₄S₂

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 143.9
  • −1 ≤ LogP ≤ 5 3.80
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 578.7
  • LogP ≤ 5 3.80
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 143.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)Cc1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChI 
InChI=1S/C28H30N6O4S2/c1-40(37,38)19-22-11-7-10-21(16-22)18-25(35)29-24-15-14-23(31-32-24)12-5-6-13-27-33-34-28(39-27)30-26(36)17-20-8-3-2-4-9-20/h2-4,7-11,14-16H,5-6,12-13,17-19H2,1H3,(H,29,32,35)(H,30,34,36)
InChIKey 
LDESLTRONKVTHF-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
229036
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)