Ligand profile

ZINC34317654

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q0P8Q4 Formula C₂₁H₄₄O₁₁
Tanimoto 1.00
Mol. weight 472.57 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC34317654
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 472.57 Da
LogP (Crippen) -0.23
H-bond donors 1
H-bond acceptors 11
TPSA 112.53 Ų
Rotatable bonds 29
Aromatic rings 0 / 0
Heavy atoms 32
Fraction sp³ C 1.00
Formula C₂₁H₄₄O₁₁

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 112.5
  • −1 ≤ LogP ≤ 5 -0.23
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 472.6
  • LogP ≤ 5 -0.23
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 29
  • TPSA ≤ 140 Ų 112.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C21H44O11/c1-23-4-5-25-8-9-27-12-13-29-16-17-31-20-21-32-19-18-30-15-14-28-11-10-26-7-6-24-3-2-22/h22H,2-21H2,1H3
InChIKey 
YMBLPWKGRIGDBP-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)