Ligand profile

ZINC31350053

Virtual-screening candidate from ZINC.

Bound to: KP13_02906 — L-2-hydroxyglutarate oxidase LhgO

Via homolog UniProt Q63342 Formula C₂₀H₂₆N₈O₅
Tanimoto 0.55
Mol. weight 458.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31350053
UniProt (similar protein)
Q63342
Tanimoto
0.551
Target protein
KP13_02906

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.48 Da
LogP (Crippen) 0.03
H-bond donors 7
H-bond acceptors 10
TPSA 208.82 Ų
Rotatable bonds 9
Aromatic rings 2 / 3
Heavy atoms 33
Fraction sp³ C 0.35
Formula C₂₀H₂₆N₈O₅

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 208.8
  • −1 ≤ LogP ≤ 5 0.03
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 458.5
  • LogP ≤ 5 0.03
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 208.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN(C[C@@H]1CNc2nc(N)nc(N)c2N1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChI 
InChI=1S/C20H26N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,11,13,24H,6-9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H5,21,22,23,26,27)/t11-,13-/m0/s1
InChIKey 
GLSBTKIRCIEEJO-AAEUAGOBSA-N

Provenance

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

Method
LigQ nearest_k
Query
THG
Homolog
Q63342

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_02906.

PDB 2

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)