Ligand profile

CHEMBL3675066

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₃₃H₃₉N₇O₃S
pchembl 8.40 ~4.0 nM
Mol. weight 613.79 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3675066
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 613.79 Da
LogP (Crippen) 5.06
H-bond donors 2
H-bond acceptors 8
TPSA 130.07 Ų
Rotatable bonds 16
Aromatic rings 4 / 4
Heavy atoms 44
Fraction sp³ C 0.36
Formula C₃₃H₃₉N₇O₃S

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 5.06
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 613.8
  • LogP ≤ 5 5.06
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 130.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCN(C)C(=O)Cc1cccc(CC(=O)Nc2nnc(CCCCc3ccc(NC(=O)Cc4ccccc4)nn3)s2)c1
InChI 
InChI=1S/C33H39N7O3S/c1-3-4-19-40(2)32(43)23-26-14-10-13-25(20-26)22-30(42)35-33-39-38-31(44-33)16-9-8-15-27-17-18-28(37-36-27)34-29(41)21-24-11-6-5-7-12-24/h5-7,10-14,17-18,20H,3-4,8-9,15-16,19,21-23H2,1-2H3,(H,34,37,41)(H,35,39,42)
InChIKey 
KGJQRCRWWHXVKJ-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
228888
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)