Ligand profile

ZINC263583598

Virtual-screening candidate from ZINC.

Bound to: KP13_02593 — Sorbitol-6-phosphate 2-dehydrogenase

Via homolog UniProt P0AET8 Formula C₂₆H₄₃NO₆
Tanimoto 0.77
Mol. weight 465.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC263583598
UniProt (similar protein)
P0AET8
Tanimoto
0.774
Target protein
KP13_02593

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 465.63 Da
LogP (Crippen) 2.56
H-bond donors 5
H-bond acceptors 5
TPSA 127.09 Ų
Rotatable bonds 6
Aromatic rings 0 / 4
Heavy atoms 33
Fraction sp³ C 0.92
Formula C₂₆H₄₃NO₆

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 127.1
  • −1 ≤ LogP ≤ 5 2.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 465.6
  • LogP ≤ 5 2.56
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 127.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1C[C@@H]2[C@H]([C@@H]3CC[C@H]([C@H](C)CCC(=O)NCC(=O)O)[C@@]13O)[C@H](O)C[C@H]1C[C@H](O)CC[C@@]12C
InChI 
InChI=1S/C26H43NO6/c1-14(4-7-22(30)27-13-23(31)32)18-5-6-19-24-20(10-15(2)26(18,19)33)25(3)9-8-17(28)11-16(25)12-21(24)29/h14-21,24,28-29,33H,4-13H2,1-3H3,(H,27,30)(H,31,32)/t14-,15+,16-,17-,18-,19+,20-,21-,24+,25+,26+/m1/s1
InChIKey 
MKEODMAEUIPQRJ-WPITZZLRSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHO
Homolog
P0AET8

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_02593.

PDB 7

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)