Ligand profile

ZINC1599174

Virtual-screening candidate from ZINC.

Bound to: KP13_04445 — Aryl-alcohol dehydrogenase

Via homolog UniProt P07327 Formula C₁₃H₂₃NO
Tanimoto 0.94
Mol. weight 209.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1599174
UniProt (similar protein)
P07327
Tanimoto
0.941
Target protein
KP13_04445

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 209.33 Da
LogP (Crippen) 3.11
H-bond donors 0
H-bond acceptors 1
TPSA 20.31 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 15
Fraction sp³ C 0.92
Formula C₁₃H₂₃NO

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 20.3
  • −1 ≤ LogP ≤ 5 3.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 209.3
  • LogP ≤ 5 3.11
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 20.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=CN(C1CCCCC1)C1CCCCC1
InChI 
InChI=1S/C13H23NO/c15-11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h11-13H,1-10H2
InChIKey 
WZHFFMIYUIHVET-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
CCB
Homolog
P07327

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_04445.

PDB 7

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

Ligand PDB entry

ChEMBL 5

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)