Ligand profile

J73

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

Bound to: KP13_02224 — Protein fimH

Via homolog PDB 4avj UniProt P08191 Formula C₁₇H₂₃N₃O₇
Mol. weight 381.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
J73
PDB
4avj
UniProt (similar protein)
P08191
Target protein
KP13_02224

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 381.39 Da
LogP (Crippen) -1.81
H-bond donors 5
H-bond acceptors 10
TPSA 150.32 Ų
Rotatable bonds 7
Aromatic rings 2 / 3
Heavy atoms 27
Fraction sp³ C 0.53
Formula C₁₇H₂₃N₃O₇

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 150.3
  • −1 ≤ LogP ≤ 5 -1.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 381.4
  • LogP ≤ 5 -1.81
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 150.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1CCn2cc(nn2)CO)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI 
InChI=1S/C17H23N3O7/c21-8-11-7-20(19-18-11)6-5-10-1-3-12(4-2-10)26-17-16(25)15(24)14(23)13(9-22)27-17/h1-4,7,13-17,21-25H,5-6,8-9H2/t13-,14-,15+,16+,17+/m1/s1
InChIKey 
BCFCTVRYNLVCND-NRKLIOEPSA-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)