Ligand profile

ZINC44076059

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q0P8Q4 Formula C₁₉H₄₀O₁₀
Tanimoto 1.00
Mol. weight 428.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44076059
UniProt (similar protein)
Q0P8Q4
Tanimoto
1.000
Target protein
HT085_RS00115

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.52 Da
LogP (Crippen) -0.24
H-bond donors 1
H-bond acceptors 10
TPSA 103.30 Ų
Rotatable bonds 26
Aromatic rings 0 / 0
Heavy atoms 29
Fraction sp³ C 1.00
Formula C₁₉H₄₀O₁₀

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 103.3
  • −1 ≤ LogP ≤ 5 -0.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 428.5
  • LogP ≤ 5 -0.24
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 26
  • TPSA ≤ 140 Ų 103.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C19H40O10/c1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h20H,2-19H2,1H3
InChIKey 
VVHAVLIDQNWEKF-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)