Ligand profile

ZH1

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_02224 — Protein fimH

Via homolog PDB 3mcy UniProt Q9S497 Formula C₂₀H₂₂O₈
Mol. weight 390.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZH1
PDB
3mcy
UniProt (similar protein)
Q9S497
Target protein
KP13_02224

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.39 Da
LogP (Crippen) 0.32
H-bond donors 4
H-bond acceptors 8
TPSA 125.68 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 28
Fraction sp³ C 0.35
Formula C₂₀H₂₂O₈

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 125.7
  • −1 ≤ LogP ≤ 5 0.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 390.4
  • LogP ≤ 5 0.32
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 125.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1cccc(c1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI 
InChI=1S/C20H22O8/c1-26-19(25)13-4-2-3-12(9-13)11-5-7-14(8-6-11)27-20-18(24)17(23)16(22)15(10-21)28-20/h2-9,15-18,20-24H,10H2,1H3/t15-,16-,17+,18+,20+/m1/s1
InChIKey 
GDSLRMGPZWIAEZ-JGLNRKDHSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF09160

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 24

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 50

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

Compound Similarity (Tanimoto)