Ligand profile

5XX

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

Bound to: KP13_05261 — Glutaminase

Via homolog PDB 5fi2 UniProt O94925-3 Formula C₂₄H₂₄N₈O₂S₂
Mol. weight 520.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
5XX
PDB
5fi2
UniProt (similar protein)
O94925-3
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 520.64 Da
LogP (Crippen) 3.44
H-bond donors 3
H-bond acceptors 10
TPSA 125.03 Ų
Rotatable bonds 9
Aromatic rings 4 / 5
Heavy atoms 36
Fraction sp³ C 0.25
Formula C₂₄H₂₄N₈O₂S₂

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 125.0
  • −1 ≤ LogP ≤ 5 3.44
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 520.6
  • LogP ≤ 5 3.44
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 10
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 125.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)CC(=O)Nc2nnc(s2)N[C@@H]3CCN(C3)c4nnc(s4)NC(=O)Cc5ccccc5
InChI 
InChI=1S/C24H24N8O2S2/c33-19(13-16-7-3-1-4-8-16)26-22-29-28-21(35-22)25-18-11-12-32(15-18)24-31-30-23(36-24)27-20(34)14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,25,28)(H,26,29,33)(H,27,30,34)/t18-/m1/s1
InChIKey 
XKAUHJUBYCZSGD-GOSISDBHSA-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)