Ligand profile

ZINC16969538

Virtual-screening candidate from ZINC.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₁₂H₂₀N₆S₂
Tanimoto 1.00
Mol. weight 312.47 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16969538
UniProt (similar protein)
O94925
Tanimoto
1.000
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.47 Da
LogP (Crippen) 2.68
H-bond donors 2
H-bond acceptors 8
TPSA 103.60 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 20
Fraction sp³ C 0.67
Formula C₁₂H₂₀N₆S₂

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 103.6
  • −1 ≤ LogP ≤ 5 2.68
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.5
  • LogP ≤ 5 2.68
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 103.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nnc(CCCCCCCCc2nnc(N)s2)s1
InChI 
InChI=1S/C12H20N6S2/c13-11-17-15-9(19-11)7-5-3-1-2-4-6-8-10-16-18-12(14)20-10/h1-8H2,(H2,13,17)(H2,14,18)
InChIKey 
RQHWKMPSGWWABF-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
BP8
Homolog
O94925

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 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)