Ligand profile

ZINC575419714

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00115 — siderophore ABC transporter substrate-binding protein

Via homolog UniProt Q0P8Q4 Formula C₁₃H₂₈O₆S
Tanimoto 0.73
Mol. weight 312.43 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC575419714
UniProt (similar protein)
Q0P8Q4
Tanimoto
0.727
Target protein
HT085_RS00115

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.43 Da
LogP (Crippen) 0.42
H-bond donors 1
H-bond acceptors 7
TPSA 66.38 Ų
Rotatable bonds 17
Aromatic rings 0 / 0
Heavy atoms 20
Fraction sp³ C 1.00
Formula C₁₃H₂₈O₆S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 66.4
  • −1 ≤ LogP ≤ 5 0.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.4
  • LogP ≤ 5 0.42
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 17
  • TPSA ≤ 140 Ų 66.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCSCCOCCOCCO
InChI 
InChI=1S/C13H28O6S/c1-15-4-5-17-7-9-19-11-13-20-12-10-18-8-6-16-3-2-14/h14H,2-13H2,1H3
InChIKey 
OQJIYONNKPBBOR-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
7PG
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 HT085_RS00115.

PDB 10

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)