Ligand profile

ZINC6425006

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q05756 Formula C₄H₁₂NO₅PS
Tanimoto 0.52
Mol. weight 217.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC6425006
UniProt (similar protein)
Q05756
Tanimoto
0.517
Target protein
KP13_03218

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 217.18 Da
LogP (Crippen) -1.12
H-bond donors 3
H-bond acceptors 4
TPSA 117.69 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 12
Fraction sp³ C 1.00
Formula C₄H₁₂NO₅PS

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 117.7
  • −1 ≤ LogP ≤ 5 -1.12
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 217.2
  • LogP ≤ 5 -1.12
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 117.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)CC[C@H](N)P(=O)(O)O
InChI 
InChI=1S/C4H12NO5PS/c1-12(9,10)3-2-4(5)11(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-/m1/s1
InChIKey 
OVQVMRUICUZELT-SCSAIBSYSA-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)