Ligand profile

CWX

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

Bound to: KP13_02224 — Protein fimH

Via homolog PDB 4css UniProt P08191 Formula C₁₉H₂₃NO₈S
Mol. weight 425.46 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CWX
PDB
4css
UniProt (similar protein)
P08191
Target protein
KP13_02224

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 425.46 Da
LogP (Crippen) -0.56
H-bond donors 5
H-bond acceptors 8
TPSA 145.55 Ų
Rotatable bonds 6
Aromatic rings 2 / 3
Heavy atoms 29
Fraction sp³ C 0.37
Formula C₁₉H₂₃NO₈S

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 145.6
  • −1 ≤ LogP ≤ 5 -0.56
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 425.5
  • LogP ≤ 5 -0.56
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 145.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CNS(=O)(=O)c1ccc(cc1)c2ccc(cc2)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI 
InChI=1S/C19H23NO8S/c1-20-29(25,26)14-8-4-12(5-9-14)11-2-6-13(7-3-11)27-19-18(24)17(23)16(22)15(10-21)28-19/h2-9,15-24H,10H2,1H3/t15-,16-,17+,18+,19+/m1/s1
InChIKey 
CVQPQNFDTNLHAE-GFEQUFNTSA-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)