Ligand profile

ZINC13537595

Virtual-screening candidate from ZINC.

Bound to: KP13_03218 — Glutamate synthase [NADPH] small chain

Via homolog UniProt Q05756 Formula C₇H₁₆N₂O₃S
Tanimoto 0.57
Mol. weight 208.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC13537595
UniProt (similar protein)
Q05756
Tanimoto
0.567
Target protein
KP13_03218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.28 Da
LogP (Crippen) 0.25
H-bond donors 3
H-bond acceptors 4
TPSA 104.24 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 0.86
Formula C₇H₁₆N₂O₃S

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 104.2
  • −1 ≤ LogP ≤ 5 0.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.3
  • LogP ≤ 5 0.25
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 104.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC[S@](=N)(=O)CC[C@H](N)C(=O)O
InChI 
InChI=1S/C7H16N2O3S/c1-2-4-13(9,12)5-3-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-,13-/m0/s1
InChIKey 
NNDIRXUEVHPTNF-IYQDAUBNSA-N

Provenance

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

Method
LigQ nearest_k
Query
OMT
Homolog
Q05756

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_03218.

PDB 5

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 27

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)