Ligand profile

CHEMBL3675037

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₂₈H₃₁N₇O₄S₂
pchembl 8.40 ~4.0 nM
Mol. weight 593.74 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675037
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 593.74 Da
LogP (Crippen) 3.31
H-bond donors 3
H-bond acceptors 9
TPSA 155.93 Ų
Rotatable bonds 14
Aromatic rings 4 / 4
Heavy atoms 41
Fraction sp³ C 0.29
Formula C₂₈H₃₁N₇O₄S₂

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 155.9
  • −1 ≤ LogP ≤ 5 3.31
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 593.7
  • LogP ≤ 5 3.31
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 14
  • TPSA ≤ 140 Ų 155.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)NCc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChI 
InChI=1S/C28H31N7O4S2/c1-41(38,39)29-19-22-11-7-10-21(16-22)18-26(37)31-28-35-34-27(40-28)13-6-5-12-23-14-15-24(33-32-23)30-25(36)17-20-8-3-2-4-9-20/h2-4,7-11,14-16,29H,5-6,12-13,17-19H2,1H3,(H,30,33,36)(H,31,35,37)
InChIKey 
YHPLKZYZYCCCIQ-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
228857
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)