Ligand profile

ZINC11907616

Virtual-screening candidate from ZINC.

Bound to: KP13_03401 — Ferrienterobactin-binding periplasmic protein

Via homolog UniProt Q0P8Q4 Formula C₁₆H₁₅N₃O₄S
Tanimoto 0.64
Mol. weight 345.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC11907616
UniProt (similar protein)
Q0P8Q4
Tanimoto
0.644
Target protein
KP13_03401

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 345.38 Da
LogP (Crippen) 1.21
H-bond donors 1
H-bond acceptors 5
TPSA 96.44 Ų
Rotatable bonds 5
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.19
Formula C₁₆H₁₅N₃O₄S

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 96.4
  • −1 ≤ LogP ≤ 5 1.21
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 345.4
  • LogP ≤ 5 1.21
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 96.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCc2ccccn2)cc1
InChI 
InChI=1S/C16H15N3O4S/c20-15-8-9-16(21)19(15)13-4-6-14(7-5-13)24(22,23)18-11-12-3-1-2-10-17-12/h1-7,10,18H,8-9,11H2
InChIKey 
TYAXKYXDJBUYBT-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
9RT
Homolog
Q0P8Q4

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_03401.

PDB 11

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)