Ligand profile

LDA

Ligand co-crystallized with a similar protein (Protein Data Bank).

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

Via homolog PDB 1xkw UniProt P42512 Formula C₁₄H₃₁NO
Mol. weight 229.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LDA
PDB
1xkw
UniProt (similar protein)
P42512
Target protein
HT085_RS00105

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 229.41 Da
LogP (Crippen) 4.48
H-bond donors 0
H-bond acceptors 1
TPSA 23.06 Ų
Rotatable bonds 11
Aromatic rings 0 / 0
Heavy atoms 16
Fraction sp³ C 1.00
Formula C₁₄H₃₁NO

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 23.1
  • −1 ≤ LogP ≤ 5 4.48
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 229.4
  • LogP ≤ 5 4.48
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 23.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC[N+](C)(C)[O-]
InChI 
InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3
InChIKey 
SYELZBGXAIXKHU-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00593

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 7

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)