Binder profile

ZINC13545841

Virtual-screening candidate from ZINC.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C21H28O4

Tanimoto 0.79

Mol. weight 344.45 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC13545841
UniProt (similar protein): P80365
Tanimoto: 0.788
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.45 Da

LogP (Crippen) 2.87

H-bond donors 1

H-bond acceptors 4

TPSA 71.44 Å²

Rotatable bonds 2

Aromatic rings 0 / 4

Heavy atoms 25

Fraction sp³ C 0.76

Formula C21H28O4

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 344.5
LogP ≤ 5 2.87
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 71.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)C=O

InChI

InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,11,14-17,19,24H,3-8,10H2,1-2H3/t14-,15+,16+,17-,19-,20-,21-/m0/s1

InChIKey

DKDACGRLOGBANH-RJOVDCOGSA-N

Provenance

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

Method: LigQ nearest_k
Query: CHEMBL1563246
Homolog: P80365

External resources

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

ZINC ZINC15 ZINC13545841 →
ZINC ZINC20 ZINC13545841 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC13545841”) →

Other binders for this protein

Quick navigation to other ligands bound to PA3330.

ChEMBL 100

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)