Ligand profile

ZINC8665504

Virtual-screening candidate from ZINC.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₁₇H₁₈N₂O₄S
Tanimoto 0.65
Mol. weight 346.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8665504
UniProt (similar protein)
O94925
Tanimoto
0.654
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 346.41 Da
LogP (Crippen) 1.33
H-bond donors 2
H-bond acceptors 4
TPSA 86.71 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 24
Fraction sp³ C 0.35
Formula C₁₇H₁₈N₂O₄S

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 1.33
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 346.4
  • LogP ≤ 5 1.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
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)/C=C/c3ccccc3)C(=O)N2[C@@H]1C(=O)O
InChI 
InChI=1S/C17H18N2O4S/c1-17(2)13(16(22)23)19-14(21)12(15(19)24-17)18-11(20)9-8-10-6-4-3-5-7-10/h3-9,12-13,15H,1-2H3,(H,18,20)(H,22,23)/b9-8+/t12-,13-,15+/m1/s1
InChIKey 
PESMSDATOHZVBN-SYFVHKBXSA-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)