Binder profile

CHEMBL456845

Bioactivity hit from ChEMBL on a similar protein.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt Q9BPW9 C24H32O4

Mol. weight 384.52 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: CHEMBL456845
UniProt (similar protein): Q9BPW9
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 384.52 Da

LogP (Crippen) 5.58

H-bond donors 0

H-bond acceptors 4

TPSA 44.76 Å²

Rotatable bonds 4

Aromatic rings 1 / 4

Heavy atoms 28

Fraction sp³ C 0.62

Formula C24H32O4

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

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 384.5
LogP ≤ 5 5.58
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 44.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1c(C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)cc2c(c1C=O)OCO2

InChI

InChI=1S/C24H32O4/c1-15-7-8-20-23(2,3)9-6-10-24(20,4)18(15)11-16-12-19-22(28-14-27-19)17(13-25)21(16)26-5/h7,12-13,18,20H,6,8-11,14H2,1-5H3/t18-,20-,24+/m0/s1

InChIKey

FVLNQXATEZRFTD-VAXXYWNWSA-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
Activity: Active
Binding sites: PF00106

External resources

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

ChEMBL ChEMBL compound CHEMBL456845 →
UniProt UniProt Q9BPW9 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “CHEMBL456845”) →

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)