Ligand profile

CHEMBL3675122

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₃H₃₉N₇O₄S
pchembl 8.40 ~4.0 nM
Mol. weight 629.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675122
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 629.79 Da
LogP (Crippen) 5.84
H-bond donors 3
H-bond acceptors 9
TPSA 148.09 Ų
Rotatable bonds 13
Aromatic rings 4 / 4
Heavy atoms 45
Fraction sp³ C 0.36
Formula C₃₃H₃₉N₇O₄S

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 148.1
  • −1 ≤ LogP ≤ 5 5.84
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 629.8
  • LogP ≤ 5 5.84
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 148.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(NC(=O)OC(C)(C)C)c1cccc(CC(=O)Nc2ccc(CCCCc3nnc(NC(=O)Cc4ccccc4)s3)nn2)c1
InChI 
InChI=1S/C33H39N7O4S/c1-22(34-32(43)44-33(2,3)4)25-14-10-13-24(19-25)21-28(41)35-27-18-17-26(37-38-27)15-8-9-16-30-39-40-31(45-30)36-29(42)20-23-11-6-5-7-12-23/h5-7,10-14,17-19,22H,8-9,15-16,20-21H2,1-4H3,(H,34,43)(H,35,38,41)(H,36,40,42)
InChIKey 
LBHMRZNUWMLXPZ-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
228944
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)