Binder profile

CHEMBL4170932

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C17H27NO

pchembl 7.00

Mol. weight 261.41 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL4170932
UniProt (similar protein): P80365
pchembl: 7.000
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 261.41 Da

LogP (Crippen) 3.46

H-bond donors 0

H-bond acceptors 1

TPSA 20.31 Å²

Rotatable bonds 1

Aromatic rings 0 / 5

Heavy atoms 19

Fraction sp³ C 0.94

Formula C17H27NO

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 261.4
LogP ≤ 5 3.46
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 1

Veber's rules Pass

Rotatable bonds ≤ 10 1
TPSA ≤ 140 Å² 20.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

O=C(C1CCCCC1)N1CC2C3CCC(CC3)C2C1

InChI

InChI=1S/C17H27NO/c19-17(14-4-2-1-3-5-14)18-10-15-12-6-7-13(9-8-12)16(15)11-18/h12-16H,1-11H2

InChIKey

CAKDWQKIRMNGHU-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Source: ChEMBL
Binding sites: PF00106

External resources

Open this ligand in third-party databases and cheminformatics tools.

ChEMBL ChEMBL compound CHEMBL4170932 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL4170932”) →

Other binders for this protein

Quick navigation to other ligands bound to PA3330.

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)