Ligand profile

ZINC95933636

Virtual-screening candidate from ZINC.

Bound to: KP13_05375 — Ferric enterobactin receptor

Via homolog UniProt P17315 Formula C₇H₁₆O₄S₂
Tanimoto 0.64
Mol. weight 228.33 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC95933636
UniProt (similar protein)
P17315
Tanimoto
0.636
Target protein
KP13_05375

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 228.33 Da
LogP (Crippen) -1.14
H-bond donors 2
H-bond acceptors 4
TPSA 74.60 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 13
Fraction sp³ C 1.00
Formula C₇H₁₆O₄S₂

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 74.6
  • −1 ≤ LogP ≤ 5 -1.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 228.3
  • LogP ≤ 5 -1.14
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 74.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=[S@@](CCO)CCC[S@](=O)CCO
InChI 
InChI=1S/C7H16O4S2/c8-2-6-12(10)4-1-5-13(11)7-3-9/h8-9H,1-7H2/t12-,13+
InChIKey 
RTLNKGZGJSWXDA-BETUJISGSA-N

Provenance

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

Method
LigQ nearest_k
Query
OES
Homolog
P17315

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_05375.

PDB 13

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)