Ligand profile

ZINC238857300

Virtual-screening candidate from ZINC.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₁₄H₁₆N₂O₄S₂
Tanimoto 0.78
Mol. weight 340.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC238857300
UniProt (similar protein)
O94925
Tanimoto
0.776
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.43 Da
LogP (Crippen) 0.92
H-bond donors 2
H-bond acceptors 5
TPSA 86.71 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 22
Fraction sp³ C 0.50
Formula C₁₄H₁₆N₂O₄S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 86.7
  • −1 ≤ LogP ≤ 5 0.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.4
  • LogP ≤ 5 0.92
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 86.7
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)Cc3ccsc3)C(=O)N2[C@H]1C(=O)O
InChI 
InChI=1S/C14H16N2O4S2/c1-14(2)10(13(19)20)16-11(18)9(12(16)22-14)15-8(17)5-7-3-4-21-6-7/h3-4,6,9-10,12H,5H2,1-2H3,(H,15,17)(H,19,20)/t9-,10+,12-/m1/s1
InChIKey 
YSQNZHBPPHVMSD-JFGNBEQYSA-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)