Ligand profile

QAJ

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_05261 — Glutaminase

Via homolog PDB 6umd UniProt O94925-3 Formula C₂₃H₂₄N₁₀O₂S₂
Mol. weight 536.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
QAJ
PDB
6umd
UniProt (similar protein)
O94925-3
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 536.65 Da
LogP (Crippen) 2.62
H-bond donors 3
H-bond acceptors 12
TPSA 150.81 Ų
Rotatable bonds 9
Aromatic rings 4 / 5
Heavy atoms 37
Fraction sp³ C 0.30
Formula C₂₃H₂₄N₁₀O₂S₂

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 150.8
  • −1 ≤ LogP ≤ 5 2.62
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 536.6
  • LogP ≤ 5 2.62
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 12
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 150.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cnc1)CC(=O)Nc2nnc(s2)NC3CCN(CC3)c4nnc(s4)NC(=O)Cc5cccnc5
InChI 
InChI=1S/C23H24N10O2S2/c34-18(11-15-3-1-7-24-13-15)27-21-30-29-20(36-21)26-17-5-9-33(10-6-17)23-32-31-22(37-23)28-19(35)12-16-4-2-8-25-14-16/h1-4,7-8,13-14,17H,5-6,9-12H2,(H,26,29)(H,27,30,34)(H,28,31,35)
InChIKey 
UQDLJRCGWUXXGY-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
PDB
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 13

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

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)