Ligand profile

ZINC100036265

Virtual-screening candidate from ZINC.

Bound to: KP13_00058 — D-galactonate dehydratase

Via homolog UniProt Q1QT89 Formula C₇H₁₄O₇
Tanimoto 0.62
Mol. weight 210.18 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100036265
UniProt (similar protein)
Q1QT89
Tanimoto
0.625
Target protein
KP13_00058

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.18 Da
LogP (Crippen) -4.02
H-bond donors 6
H-bond acceptors 7
TPSA 138.45 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.86
Formula C₇H₁₄O₇

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 138.5
  • −1 ≤ LogP ≤ 5 -4.02
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 210.2
  • LogP ≤ 5 -4.02
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 138.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI 
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5-,6-,7+/m1/s1
InChIKey 
HSNZZMHEPUFJNZ-QMTIVRBISA-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)