Ligand profile

ZINC233019287

Virtual-screening candidate from ZINC.

Bound to: KP13_19569 — Betaine aldehyde dehydrogenase

Via homolog UniProt P47895 Formula C₁₃H₁₈BrNO
Tanimoto 1.00
Mol. weight 284.20 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC233019287
UniProt (similar protein)
P47895
Tanimoto
1.000
Target protein
KP13_19569

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 284.20 Da
LogP (Crippen) 3.89
H-bond donors 0
H-bond acceptors 2
TPSA 20.31 Ų
Rotatable bonds 6
Aromatic rings 1 / 1
Heavy atoms 16
Fraction sp³ C 0.46
Formula C₁₃H₁₈BrNO

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 3.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 284.2
  • LogP ≤ 5 3.89
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 20.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCN(CCC)c1ccc(C=O)cc1Br
InChI 
InChI=1S/C13H18BrNO/c1-3-7-15(8-4-2)13-6-5-11(10-16)9-12(13)14/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKey 
WIBRZAPMVFXQDF-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
CHEMBL5083058
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)