Ligand profile

ZINC4403706

Virtual-screening candidate from ZINC.

Bound to: KP13_00058 — D-galactonate dehydratase

Via homolog UniProt Q1QT89 Formula C₈H₁₆O₉
Tanimoto 0.95
Mol. weight 256.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4403706
UniProt (similar protein)
Q1QT89
Tanimoto
0.950
Target protein
KP13_00058

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 256.21 Da
LogP (Crippen) -4.77
H-bond donors 8
H-bond acceptors 8
TPSA 178.91 Ų
Rotatable bonds 7
Aromatic rings 0 / 0
Heavy atoms 17
Fraction sp³ C 0.88
Formula C₈H₁₆O₉

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 178.9
  • −1 ≤ LogP ≤ 5 -4.77
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 256.2
  • LogP ≤ 5 -4.77
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 178.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
InChI 
InChI=1S/C8H16O9/c9-1-2(10)3(11)4(12)5(13)6(14)7(15)8(16)17/h2-7,9-15H,1H2,(H,16,17)/t2-,3-,4-,5-,6-,7-/m0/s1
InChIKey 
VMAMIMWJAKTQSM-CLYCCYFHSA-N

Provenance

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

Method
LigQ nearest_k
Query
CS2
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)