Ligand profile

ZINC57122055

Virtual-screening candidate from ZINC.

Bound to: KP13_19569 — Betaine aldehyde dehydrogenase

Via homolog UniProt P47895 Formula C₂₅H₂₇FN₆O₂
Tanimoto 0.84
Mol. weight 462.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC57122055
UniProt (similar protein)
P47895
Tanimoto
0.839
Target protein
KP13_19569

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 462.53 Da
LogP (Crippen) 1.94
H-bond donors 0
H-bond acceptors 8
TPSA 68.30 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 34
Fraction sp³ C 0.32
Formula C₂₅H₂₇FN₆O₂

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 68.3
  • −1 ≤ LogP ≤ 5 1.94
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 462.5
  • LogP ≤ 5 1.94
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 68.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cn1c(=O)c2c(nc(CN3CCN(c4ccccc4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O
InChI 
InChI=1S/C25H27FN6O2/c1-28-23-22(24(33)29(2)25(28)34)32(16-18-8-10-19(26)11-9-18)21(27-23)17-30-12-14-31(15-13-30)20-6-4-3-5-7-20/h3-11H,12-17H2,1-2H3
InChIKey 
OYSOVPGJPTZKNO-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
CHEMBL3416559
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)