Ligand profile

CHEMBL112696

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04095 — Aldehyde dehydrogenase

Via homolog UniProt P05091 Formula C₂₅H₂₈O₆
pchembl 8.40 ~4.0 nM
Mol. weight 424.49 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL112696
UniProt (similar protein)
P05091
pchembl
8.400 (~4.0 nM)
Target protein
KP13_04095

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 424.49 Da
LogP (Crippen) 5.75
H-bond donors 2
H-bond acceptors 5
TPSA 96.97 Ų
Rotatable bonds 12
Aromatic rings 3 / 3
Heavy atoms 31
Fraction sp³ C 0.36
Formula C₂₅H₂₈O₆

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 97.0
  • −1 ≤ LogP ≤ 5 5.75
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 424.5
  • LogP ≤ 5 5.75
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 97.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CCCCCCCCCOc1ccc2c(=O)c(-c3ccc(O)cc3)coc2c1
InChI 
InChI=1S/C25H28O6/c26-19-11-9-18(10-12-19)22-17-31-23-16-20(13-14-21(23)25(22)29)30-15-7-5-3-1-2-4-6-8-24(27)28/h9-14,16-17,26H,1-8,15H2,(H,27,28)
InChIKey 
CLHWPQYIZAZQJJ-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Binding sites
PF00171

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_04095.

PDB 12

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

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)