Ligand profile

ZINC153302

Virtual-screening candidate from ZINC.

Bound to: KP13_19569 — Betaine aldehyde dehydrogenase

Via homolog UniProt P47895 Formula C₁₄H₁₁FN₂
Tanimoto 0.84
Mol. weight 226.25 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC153302
UniProt (similar protein)
P47895
Tanimoto
0.844
Target protein
KP13_19569

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 226.25 Da
LogP (Crippen) 3.45
H-bond donors 0
H-bond acceptors 2
TPSA 17.30 Ų
Rotatable bonds 1
Aromatic rings 3 / 3
Heavy atoms 17
Fraction sp³ C 0.07
Formula C₁₄H₁₁FN₂

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 17.3
  • −1 ≤ LogP ≤ 5 3.45
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 226.3
  • LogP ≤ 5 3.45
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 2
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 17.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc2nc(-c3ccc(F)cc3)cn2c1
InChI 
InChI=1S/C14H11FN2/c1-10-2-7-14-16-13(9-17(14)8-10)11-3-5-12(15)6-4-11/h2-9H,1H3
InChIKey 
WLMPCCSMVOBMIN-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
CHEMBL4463367
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)