Ligand profile

69V

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

Bound to: KP13_05261 — Glutaminase

Via homolog PDB 5i94 UniProt O94925-3 Formula C₂₅H₂₅N₇O₃S₂
Mol. weight 535.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
69V
PDB
5i94
UniProt (similar protein)
O94925-3
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 535.66 Da
LogP (Crippen) 3.80
H-bond donors 2
H-bond acceptors 10
TPSA 122.23 Ų
Rotatable bonds 9
Aromatic rings 4 / 5
Heavy atoms 37
Fraction sp³ C 0.28
Formula C₂₅H₂₅N₇O₃S₂

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 122.2
  • −1 ≤ LogP ≤ 5 3.80
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 535.7
  • LogP ≤ 5 3.80
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 122.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc(cc1)CC(=O)Nc2nnc(s2)N3CCC(CC3)Oc4nnc(s4)NC(=O)Cc5ccccc5
InChI 
InChI=1S/C25H25N7O3S2/c33-20(15-17-7-3-1-4-8-17)26-22-28-30-24(36-22)32-13-11-19(12-14-32)35-25-31-29-23(37-25)27-21(34)16-18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,26,28,33)(H,27,29,34)
InChIKey 
BAGWZESOKRULGY-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)