Ligand profile

ZINC20518723

Virtual-screening candidate from ZINC.

Bound to: KP13_19569 — Betaine aldehyde dehydrogenase

Via homolog UniProt P47895 Formula C₂₇H₃₂N₆O₂
Tanimoto 0.85
Mol. weight 472.59 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC20518723
UniProt (similar protein)
P47895
Tanimoto
0.849
Target protein
KP13_19569

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 472.59 Da
LogP (Crippen) 2.11
H-bond donors 0
H-bond acceptors 8
TPSA 68.30 Ų
Rotatable bonds 6
Aromatic rings 4 / 5
Heavy atoms 35
Fraction sp³ C 0.37
Formula C₂₇H₃₂N₆O₂

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 2.11
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 472.6
  • LogP ≤ 5 2.11
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 68.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(Cn2c(CN3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChI 
InChI=1S/C27H32N6O2/c1-20-9-11-22(12-10-20)18-33-23(28-25-24(33)26(34)30(3)27(35)29(25)2)19-32-15-13-31(14-16-32)17-21-7-5-4-6-8-21/h4-12H,13-19H2,1-3H3
InChIKey 
FGDNVECTQNDFFL-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)