Ligand profile

ZINC43664303

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q6L737 Formula C₁₇H₃₄N₄O₁₀
Tanimoto 0.74
Mol. weight 454.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC43664303
UniProt (similar protein)
Q6L737
Tanimoto
0.738
Target protein
KP13_03564

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 454.48 Da
LogP (Crippen) -6.65
H-bond donors 10
H-bond acceptors 14
TPSA 262.38 Ų
Rotatable bonds 6
Aromatic rings 0 / 3
Heavy atoms 31
Fraction sp³ C 1.00
Formula C₁₇H₃₄N₄O₁₀

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 -6.65
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 454.5
  • LogP ≤ 5 -6.65
  • 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]3O[C@@H](CO)[C@@H](O)[C@H]3O)[C@H](O)[C@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C17H34N4O10/c18-2-6-10(24)12(26)8(21)16(28-6)30-14-5(20)1-4(19)9(23)15(14)31-17-13(27)11(25)7(3-22)29-17/h4-17,22-27H,1-3,18-21H2/t4-,5-,6+,7+,8-,9-,10-,11-,12+,13-,14-,15+,16-,17-/m1/s1
InChIKey 
NSKGQURZWSPSBC-BDGBRWCBSA-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)