Ligand profile

ZINC2293209

Virtual-screening candidate from ZINC.

Bound to: KP13_05261 — Glutaminase

Via homolog UniProt O94925 Formula C₁₀H₁₉N₃S
Tanimoto 0.80
Mol. weight 213.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2293209
UniProt (similar protein)
O94925
Tanimoto
0.800
Target protein
KP13_05261

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 213.35 Da
LogP (Crippen) 3.02
H-bond donors 1
H-bond acceptors 4
TPSA 51.80 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 14
Fraction sp³ C 0.80
Formula C₁₀H₁₉N₃S

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 51.8
  • −1 ≤ LogP ≤ 5 3.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 213.3
  • LogP ≤ 5 3.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 51.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCc1nnc(N)s1
InChI 
InChI=1S/C10H19N3S/c1-2-3-4-5-6-7-8-9-12-13-10(11)14-9/h2-8H2,1H3,(H2,11,13)
InChIKey 
YMIQAJNFLWQEOW-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
BP8
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)