Ligand profile

ZINC163194744

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00130 — amino-acid N-acetyltransferase

Via homolog UniProt P9WQ01 Formula C₁₃H₁₄N₂O
Tanimoto 0.71
Mol. weight 214.27 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC163194744
UniProt (similar protein)
P9WQ01
Tanimoto
0.707
Target protein
HT085_RS00130

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 214.27 Da
LogP (Crippen) 3.02
H-bond donors 1
H-bond acceptors 2
TPSA 48.81 Ų
Rotatable bonds 4
Aromatic rings 2 / 2
Heavy atoms 16
Fraction sp³ C 0.31
Formula C₁₃H₁₄N₂O

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 48.8
  • −1 ≤ LogP ≤ 5 3.02
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 214.3
  • LogP ≤ 5 3.02
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 48.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCOc1ccc2[nH]cc(CC#N)c2c1
InChI 
InChI=1S/C13H14N2O/c1-2-7-16-11-3-4-13-12(8-11)10(5-6-14)9-15-13/h3-4,8-9,15H,2,5,7H2,1H3
InChIKey 
RLZXDTGKUKBHMJ-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
UOK
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)