Ligand profile

ZINC31159544

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00105 — TonB-dependent iron piracy receptor TdfF

Via homolog UniProt Q9I116 Formula C₁₀H₂₀O₄
Tanimoto 0.78
Mol. weight 204.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31159544
UniProt (similar protein)
Q9I116
Tanimoto
0.778
Target protein
HT085_RS00105

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 204.27 Da
LogP (Crippen) 1.15
H-bond donors 3
H-bond acceptors 3
TPSA 77.76 Ų
Rotatable bonds 8
Aromatic rings 0 / 0
Heavy atoms 14
Fraction sp³ C 0.90
Formula C₁₀H₂₀O₄

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 77.8
  • −1 ≤ LogP ≤ 5 1.15
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 204.3
  • LogP ≤ 5 1.15
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC[C@H](O)C[C@@H](O)CC(=O)O
InChI 
InChI=1S/C10H20O4/c1-2-3-4-5-8(11)6-9(12)7-10(13)14/h8-9,11-12H,2-7H2,1H3,(H,13,14)/t8-,9+/m0/s1
InChIKey 
WQZRAWSNEARGPQ-DTWKUNHWSA-N

Provenance

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

Method
LigQ nearest_k
Query
FTT
Homolog
Q9I116

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_RS00105.

PDB 8

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)