Ligand profile

ZINC8551324

Virtual-screening candidate from ZINC.

Bound to: KP13_00058 — D-galactonate dehydratase

Via homolog UniProt Q1QT89 Formula C₈H₁₄O₈
Tanimoto 0.74
Mol. weight 238.19 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8551324
UniProt (similar protein)
Q1QT89
Tanimoto
0.739
Target protein
KP13_00058

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 238.19 Da
LogP (Crippen) -3.53
H-bond donors 6
H-bond acceptors 7
TPSA 155.52 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 0.75
Formula C₈H₁₄O₈

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 155.5
  • −1 ≤ LogP ≤ 5 -3.53
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 238.2
  • LogP ≤ 5 -3.53
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 155.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)C(=O)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
InChI 
InChI=1S/C8H14O8/c9-2-5(12)7(14)6(13)3(10)1-4(11)8(15)16/h3,5-7,9-10,12-14H,1-2H2,(H,15,16)/t3-,5-,6-,7-/m0/s1
InChIKey 
KYQCXUMVJGMDNG-RRNYIBRJSA-N

Provenance

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

Method
LigQ nearest_k
Query
KDG
Homolog
Q1QT89

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_00058.

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)