Ligand profile

ZINC6617302

Virtual-screening candidate from ZINC.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₁₆H₁₉N₃O₃S
Tanimoto 0.83
Mol. weight 333.41 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6617302
UniProt (similar protein)
O94925
Tanimoto
0.826
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 333.41 Da
LogP (Crippen) 0.26
H-bond donors 2
H-bond acceptors 4
TPSA 92.50 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 23
Fraction sp³ C 0.44
Formula C₁₆H₁₉N₃O₃S

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 92.5
  • −1 ≤ LogP ≤ 5 0.26
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 333.4
  • LogP ≤ 5 0.26
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 92.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(N)=O
InChI 
InChI=1S/C16H19N3O3S/c1-16(2)12(13(17)21)19-14(22)11(15(19)23-16)18-10(20)8-9-6-4-3-5-7-9/h3-7,11-12,15H,8H2,1-2H3,(H2,17,21)(H,18,20)/t11-,12-,15-/m1/s1
InChIKey 
CXHDGSHESNUYNU-LALPHHSUSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL1436257
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)