Ligand profile

ZINC78421079

Virtual-screening candidate from ZINC.

Bound to: KP13_05572 — putative acetyltransferase protein

Via homolog UniProt Q9HX72 Formula C₁₂H₂₂N₂O
Tanimoto 0.52
Mol. weight 210.32 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC78421079
UniProt (similar protein)
Q9HX72
Tanimoto
0.515
Target protein
KP13_05572

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 210.32 Da
LogP (Crippen) 1.43
H-bond donors 2
H-bond acceptors 2
TPSA 41.13 Ų
Rotatable bonds 5
Aromatic rings 0 / 2
Heavy atoms 15
Fraction sp³ C 0.92
Formula C₁₂H₂₂N₂O

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 41.1
  • −1 ≤ LogP ≤ 5 1.43
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 210.3
  • LogP ≤ 5 1.43
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 41.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCCNC1CCCCC1)C1CC1
InChI 
InChI=1S/C12H22N2O/c15-12(10-6-7-10)14-9-8-13-11-4-2-1-3-5-11/h10-11,13H,1-9H2,(H,14,15)
InChIKey 
CNOSRWPSPGAAJZ-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
NHE
Homolog
Q9HX72

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_05572.

PDB 1

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

Ligand PDB entry

ZINC 14

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

Compound Similarity (Tanimoto)