Ligand profile

ZINC56412

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00130 — amino-acid N-acetyltransferase

Via homolog UniProt P9WQ01 Formula C₁₂H₁₂O₆
Tanimoto 0.80
Mol. weight 252.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC56412
UniProt (similar protein)
P9WQ01
Tanimoto
0.800
Target protein
HT085_RS00130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 252.22 Da
LogP (Crippen) 1.05
H-bond donors 0
H-bond acceptors 6
TPSA 78.90 Ų
Rotatable bonds 3
Aromatic rings 1 / 1
Heavy atoms 18
Fraction sp³ C 0.25
Formula C₁₂H₁₂O₆

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 78.9
  • −1 ≤ LogP ≤ 5 1.05
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 252.2
  • LogP ≤ 5 1.05
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 78.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COC(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
InChI 
InChI=1S/C12H12O6/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3/h4-6H,1-3H3
InChIKey 
RGCHNYAILFZUPL-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
98W
Homolog
P9WQ01

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_RS00130.

PDB 20

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)