Ligand profile

CHEMBL45704

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_04445 — Aryl-alcohol dehydrogenase

Via homolog UniProt P07327 Formula C₉H₁₅NO
pchembl 6.06 ~871.0 nM
Mol. weight 153.22 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL45704
UniProt (similar protein)
P07327
pchembl
6.060 (~871.0 nM)
Target protein
KP13_04445

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 153.22 Da
LogP (Crippen) 1.55
H-bond donors 0
H-bond acceptors 1
TPSA 20.31 Ų
Rotatable bonds 3
Aromatic rings 0 / 2
Heavy atoms 11
Fraction sp³ C 0.89
Formula C₉H₁₅NO

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 1.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 153.2
  • LogP ≤ 5 1.55
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 1
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 20.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=CN(C1CCCC1)C1CC1
InChI 
InChI=1S/C9H15NO/c11-7-10(9-5-6-9)8-3-1-2-4-8/h7-9H,1-6H2
InChIKey 
PZZNRAXQKZJBKK-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00107' 'PF08240

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_04445.

PDB 7

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

Ligand PDB entry

ChEMBL 4

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)