Ligand profile

ZINC216186206

Virtual-screening candidate from ZINC.

Bound to: KP13_00005 — D-ribose-binding periplasmic protein

Via homolog UniProt A1WJM2 Formula C₉H₂₂NO₅⁺
Tanimoto 0.58
Mol. weight 224.28 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC216186206
UniProt (similar protein)
A1WJM2
Tanimoto
0.579
Target protein
KP13_00005

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 224.28 Da
LogP (Crippen) -2.87
H-bond donors 5
H-bond acceptors 5
TPSA 101.15 Ų
Rotatable bonds 6
Aromatic rings 0 / 0
Heavy atoms 15
Fraction sp³ C 1.00
Formula C₉H₂₂NO₅⁺

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 101.2
  • −1 ≤ LogP ≤ 5 -2.87
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 224.3
  • LogP ≤ 5 -2.87
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 101.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N+](C)(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO
InChI 
InChI=1S/C9H22NO5/c1-10(2,3)4-6(12)8(14)9(15)7(13)5-11/h6-9,11-15H,4-5H2,1-3H3/q+1/t6-,7+,8-,9-/m0/s1
InChIKey 
AKBIDZFJECEDFQ-KZVJFYERSA-N

Provenance

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

Method
LigQ nearest_k
Query
TLZ
Homolog
A1WJM2

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_00005.

PDB 2

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)