Ligand profile

ZINC59703646

Virtual-screening candidate from ZINC.

Bound to: KP13_02179 — Glycine dehydrogenase

Via homolog UniProt Q5SKW8 Formula C₈H₁₀O₈
Tanimoto 0.50
Mol. weight 234.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC59703646
UniProt (similar protein)
Q5SKW8
Tanimoto
0.500
Target protein
KP13_02179

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.16 Da
LogP (Crippen) -0.98
H-bond donors 2
H-bond acceptors 6
TPSA 127.20 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.50
Formula C₈H₁₀O₈

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 127.2
  • −1 ≤ LogP ≤ 5 -0.98
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.2
  • LogP ≤ 5 -0.98
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 127.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)COC(=O)CCC(=O)OCC(=O)O
InChI 
InChI=1S/C8H10O8/c9-5(10)3-15-7(13)1-2-8(14)16-4-6(11)12/h1-4H2,(H,9,10)(H,11,12)
InChIKey 
KMNMWVCPPPTSTP-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
AOA
Homolog
Q5SKW8

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_02179.

PDB 2

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

Ligand PDB entry

ZINC 5

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

Compound Similarity (Tanimoto)