Ligand profile

CHEMBL3675029

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₆H₃₇N₇O₃S
pchembl 8.52 ~3.0 nM
Mol. weight 647.81 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675029
UniProt (similar protein)
O94925
pchembl
8.520 (~3.0 nM)
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 647.81 Da
LogP (Crippen) 5.46
H-bond donors 2
H-bond acceptors 8
TPSA 130.07 Ų
Rotatable bonds 15
Aromatic rings 5 / 5
Heavy atoms 47
Fraction sp³ C 0.25
Formula C₃₆H₃₇N₇O₃S

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 130.1
  • −1 ≤ LogP ≤ 5 5.46
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 647.8
  • LogP ≤ 5 5.46
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 130.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1)C(=O)Cc1ccccc1
InChI 
InChI=1S/C36H37N7O3S/c1-43(35(46)24-27-13-6-3-7-14-27)25-29-16-10-15-28(21-29)23-33(45)38-36-42-41-34(47-36)18-9-8-17-30-19-20-31(40-39-30)37-32(44)22-26-11-4-2-5-12-26/h2-7,10-16,19-21H,8-9,17-18,22-25H2,1H3,(H,37,40,44)(H,38,42,45)
InChIKey 
JIIKZZSHFUKUBD-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
228849
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)