Ligand profile

ZINC104182748

Virtual-screening candidate from ZINC.

Bound to: KP13_01619 — High-affinity zinc uptake system membrane protein znuB

Via homolog UniProt A0A0H2ZPI2 Formula C₁₂H₂₂O₆
Tanimoto 0.58
Mol. weight 262.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC104182748
UniProt (similar protein)
A0A0H2ZPI2
Tanimoto
0.578
Target protein
KP13_01619

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 262.30 Da
LogP (Crippen) -0.86
H-bond donors 4
H-bond acceptors 6
TPSA 99.38 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 18
Fraction sp³ C 1.00
Formula C₁₂H₂₂O₆

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 99.4
  • −1 ≤ LogP ≤ 5 -0.86
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 262.3
  • LogP ≤ 5 -0.86
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 99.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OC[C@@H]1O[C@H](OC2CCCCC2)[C@H](O)[C@H](O)[C@@H]1O
InChI 
InChI=1S/C12H22O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h7-16H,1-6H2/t8-,9+,10+,11+,12-/m0/s1
InChIKey 
PUEQSGBQJWWOQJ-KQSJRHEJSA-N

Provenance

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

Method
LigQ nearest_k
Query
MA4
Homolog
A0A0H2ZPI2

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_01619.

PDB 1

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)