Binder profile

ZINC257357232

Virtual-screening candidate from ZINC.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C23H34O5

Tanimoto 0.76

Mol. weight 390.52 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC257357232
UniProt (similar protein): P80365
Tanimoto: 0.759
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.52 Da

LogP (Crippen) 3.29

H-bond donors 1

H-bond acceptors 5

TPSA 72.83 Å²

Rotatable bonds 4

Aromatic rings 0 / 4

Heavy atoms 28

Fraction sp³ C 0.83

Formula C23H34O5

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 390.5
LogP ≤ 5 3.29
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 72.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COC(OC)C(=O)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]12C

InChI

InChI=1S/C23H34O5/c1-22-10-9-14(24)11-13(22)5-6-15-16-7-8-17(20(26)21(27-3)28-4)23(16,2)12-18(25)19(15)22/h11,15-19,21,25H,5-10,12H2,1-4H3/t15-,16-,17+,18-,19+,22+,23+/m1/s1

InChIKey

MUEWDRZQJYONPW-ZFBFKWEUSA-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 ZINC257357232 →
ZINC ZINC20 ZINC257357232 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC257357232”) →

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)