Ligand profile

Q9S

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

Bound to: KP13_05261 — Glutaminase

Via homolog PDB 6uk6 UniProt O94925-3 Formula C₉H₁₃N₇OS₂
Mol. weight 299.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
Q9S
PDB
6uk6
UniProt (similar protein)
O94925-3
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 299.38 Da
LogP (Crippen) 0.60
H-bond donors 2
H-bond acceptors 10
TPSA 116.07 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 19
Fraction sp³ C 0.56
Formula C₉H₁₃N₇OS₂

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 116.1
  • −1 ≤ LogP ≤ 5 0.60
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 299.4
  • LogP ≤ 5 0.60
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 10
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 116.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CN(CCC1Oc2nnc(s2)N)c3nnc(s3)N
InChI 
InChI=1S/C9H13N7OS2/c10-6-12-14-8(18-6)16-3-1-5(2-4-16)17-9-15-13-7(11)19-9/h5H,1-4H2,(H2,10,12)(H2,11,13)
InChIKey 
RUDRLRZJXZZCQT-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)