Ligand profile

ZINC4217251

Virtual-screening candidate from ZINC.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₂₂H₃₁N₃O₄S
Tanimoto 0.67
Mol. weight 433.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4217251
UniProt (similar protein)
O94925
Tanimoto
0.667
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.57 Da
LogP (Crippen) 1.66
H-bond donors 1
H-bond acceptors 6
TPSA 78.95 Ų
Rotatable bonds 9
Aromatic rings 1 / 3
Heavy atoms 30
Fraction sp³ C 0.59
Formula C₂₂H₃₁N₃O₄S

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 79.0
  • −1 ≤ LogP ≤ 5 1.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 433.6
  • LogP ≤ 5 1.66
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 79.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN(CC)CCOC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)Cc3ccccc3)[C@H]2SC1(C)C
InChI 
InChI=1S/C22H31N3O4S/c1-5-24(6-2)12-13-29-21(28)18-22(3,4)30-20-17(19(27)25(18)20)23-16(26)14-15-10-8-7-9-11-15/h7-11,17-18,20H,5-6,12-14H2,1-4H3,(H,23,26)/t17-,18+,20-/m1/s1
InChIKey 
AFKRZUUZFWTBCC-WSTZPKSXSA-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)