Ligand profile

ZINC12501520

Virtual-screening candidate from ZINC.

Bound to: A0A075B6I6

Via homolog UniProt A2NHM3 Formula C₂₀H₄₂O₁₁
Tanimoto 1.00
Mol. weight 458.55 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC12501520
UniProt (similar protein)
A2NHM3
Tanimoto
1.000
Target protein
A0A075B6I6

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.55 Da
LogP (Crippen) -0.88
H-bond donors 2
H-bond acceptors 11
TPSA 123.53 Ų
Rotatable bonds 28
Aromatic rings 0 / 0
Heavy atoms 31
Fraction sp³ C 1.00
Formula C₂₀H₄₂O₁₁

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 123.5
  • −1 ≤ LogP ≤ 5 -0.88
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 458.5
  • LogP ≤ 5 -0.88
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 28
  • TPSA ≤ 140 Ų 123.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C20H42O11/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h21-22H,1-20H2
InChIKey 
DTPCFIHYWYONMD-UHFFFAOYSA-N

Provenance

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

Method
LigQ domain
Query
33O
Homolog
A2NHM3

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to A0A075B6I6.

PDB 55

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

Ligand PDB entry

ChEMBL 29

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)