Ligand profile

ZINC5372851

Virtual-screening candidate from ZINC.

Bound to: KP13_00058 — D-galactonate dehydratase

Via homolog UniProt Q1QT89 Formula C₆H₁₃NO₇
Tanimoto 0.58
Mol. weight 211.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5372851
UniProt (similar protein)
Q1QT89
Tanimoto
0.577
Target protein
KP13_00058

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 211.17 Da
LogP (Crippen) -4.07
H-bond donors 7
H-bond acceptors 7
TPSA 150.48 Ų
Rotatable bonds 5
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.83
Formula C₆H₁₃NO₇

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 150.5
  • −1 ≤ LogP ≤ 5 -4.07
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 211.2
  • LogP ≤ 5 -4.07
  • H-bond donors ≤ 5 7
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 150.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NO)[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChI 
InChI=1S/C6H13NO7/c8-1-2(9)3(10)4(11)5(12)6(13)7-14/h2-5,8-12,14H,1H2,(H,7,13)/t2-,3+,4+,5+/m1/s1
InChIKey 
RMRPUORFNOLLGJ-STGXQOJASA-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)