Ligand profile

ZINC8613746

Virtual-screening candidate from ZINC.

Bound to: KP13_19569 — Betaine aldehyde dehydrogenase

Via homolog UniProt P47895 Formula C₁₅H₂₂O₂
Tanimoto 0.85
Mol. weight 234.34 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC8613746
UniProt (similar protein)
P47895
Tanimoto
0.846
Target protein
KP13_19569

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 234.34 Da
LogP (Crippen) 4.10
H-bond donors 1
H-bond acceptors 1
TPSA 37.30 Ų
Rotatable bonds 3
Aromatic rings 0 / 1
Heavy atoms 17
Fraction sp³ C 0.53
Formula C₁₅H₂₂O₂

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 37.3
  • −1 ≤ LogP ≤ 5 4.10
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 234.3
  • LogP ≤ 5 4.10
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=C(/C=C\C(C)=C\C(=O)O)C(C)(C)CCC1
InChI 
InChI=1S/C15H22O2/c1-11(10-14(16)17)7-8-13-12(2)6-5-9-15(13,3)4/h7-8,10H,5-6,9H2,1-4H3,(H,16,17)/b8-7-,11-10+
InChIKey 
QPYAIIGNPFMEIE-QEFCTBRHSA-N

Provenance

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

Method
LigQ nearest_k
Query
REA
Homolog
P47895

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_19569.

PDB 11

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

Ligand PDB entry

ChEMBL 84

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)