Ligand profile

ZINC203727815

Virtual-screening candidate from ZINC.

Bound to: KP13_02224 — Protein fimH

Via homolog UniProt P08191 Formula C₈H₁₆O₆
Tanimoto 0.71
Mol. weight 208.21 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC203727815
UniProt (similar protein)
P08191
Tanimoto
0.714
Target protein
KP13_02224

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 208.21 Da
LogP (Crippen) -1.91
H-bond donors 3
H-bond acceptors 6
TPSA 88.38 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 14
Fraction sp³ C 1.00
Formula C₈H₁₆O₆

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 88.4
  • −1 ≤ LogP ≤ 5 -1.91
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 208.2
  • LogP ≤ 5 -1.91
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 88.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CO[C@@H]1O[C@H](CO)[C@H](OC)[C@@H](O)[C@@H]1O
InChI 
InChI=1S/C8H16O6/c1-12-7-4(3-9)14-8(13-2)6(11)5(7)10/h4-11H,3H2,1-2H3/t4-,5+,6+,7+,8-/m1/s1
InChIKey 
YEEFEWNECFNTEE-IMFYSGRJSA-N

Provenance

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

Method
LigQ nearest_k
Query
MMA
Homolog
P08191

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_02224.

PDB 25

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)