Ligand profile

ZINC245204762

Virtual-screening candidate from ZINC.

Bound to: KP13_03564 — Gfo/Idh/MocA family oxidoreductase

Via homolog UniProt Q6L737 Formula C₁₈H₃₆N₄O₁₀
Tanimoto 0.83
Mol. weight 468.50 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC245204762
UniProt (similar protein)
Q6L737
Tanimoto
0.829
Target protein
KP13_03564

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 468.50 Da
LogP (Crippen) -6.26
H-bond donors 10
H-bond acceptors 14
TPSA 262.38 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 32
Fraction sp³ C 1.00
Formula C₁₈H₃₆N₄O₁₀

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 262.4
  • −1 ≤ LogP ≤ 5 -6.26
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 468.5
  • LogP ≤ 5 -6.26
  • H-bond donors ≤ 5 10
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 262.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O[C@@H]3C[C@H](N)[C@H](O)[C@H](CO)O3)[C@@H](N)C[C@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C18H36N4O10/c19-3-8-12(25)13(26)14(27)18(30-8)32-17-7(22)1-6(21)16(15(17)28)31-10-2-5(20)11(24)9(4-23)29-10/h5-18,23-28H,1-4,19-22H2/t5-,6-,7+,8-,9-,10+,11-,12+,13-,14+,15-,16-,17+,18+/m0/s1
InChIKey 
GWTKLRKMKWRSJB-UZOAQSEPSA-N

Provenance

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

Method
LigQ nearest_k
Query
CJX
Homolog
Q6L737

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_03564.

PDB 9

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)