Ligand profile

ZINC89698447

Virtual-screening candidate from ZINC.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₁₁H₁₄N₆O
Tanimoto 0.70
Mol. weight 246.27 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC89698447
UniProt (similar protein)
O94925
Tanimoto
0.704
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 246.27 Da
LogP (Crippen) -0.44
H-bond donors 2
H-bond acceptors 6
TPSA 98.72 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.27
Formula C₁₁H₁₄N₆O

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 98.7
  • −1 ≤ LogP ≤ 5 -0.44
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 246.3
  • LogP ≤ 5 -0.44
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 98.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NCCn1cc(C(=O)NCc2cccnc2)nn1
InChI 
InChI=1S/C11H14N6O/c12-3-5-17-8-10(15-16-17)11(18)14-7-9-2-1-4-13-6-9/h1-2,4,6,8H,3,5,7,12H2,(H,14,18)
InChIKey 
LJKJWMGKPVFSQM-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
CHEMBL5969506
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)