Ligand profile

ZINC5178829

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q0P8Q4 Formula C₁₄H₃₀O₈
Tanimoto 0.69
Mol. weight 326.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5178829
UniProt (similar protein)
Q0P8Q4
Tanimoto
0.688
Target protein
HT085_RS00115

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 326.39 Da
LogP (Crippen) -0.93
H-bond donors 2
H-bond acceptors 8
TPSA 95.84 Ų
Rotatable bonds 19
Aromatic rings 0 / 0
Heavy atoms 22
Fraction sp³ C 1.00
Formula C₁₄H₃₀O₈

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 95.8
  • −1 ≤ LogP ≤ 5 -0.93
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 326.4
  • LogP ≤ 5 -0.93
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 19
  • TPSA ≤ 140 Ų 95.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C14H30O8/c15-1-3-17-5-7-19-9-11-21-13-14-22-12-10-20-8-6-18-4-2-16/h15-16H,1-14H2
InChIKey 
XPJRQAIZZQMSCM-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)