Binder profile

ZINC8612985

Virtual-screening candidate from ZINC.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C21H29FO3

Tanimoto 0.77

Mol. weight 348.46 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC8612985
UniProt (similar protein): P80365
Tanimoto: 0.774
Target protein: PA3330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 348.46 Da

LogP (Crippen) 3.64

H-bond donors 1

H-bond acceptors 3

TPSA 54.37 Å²

Rotatable bonds 2

Aromatic rings 0 / 4

Heavy atoms 25

Fraction sp³ C 0.81

Formula C21H29FO3

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 348.5
LogP ≤ 5 3.64
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 54.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H](C(=O)CF)CC[C@H]12

InChI

InChI=1S/C21H29FO3/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/h9,14-17,19,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17+,19+,20+,21-/m1/s1

InChIKey

UXQRVGWQURFJGJ-QWVKJRFASA-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 ZINC8612985 →
ZINC ZINC20 ZINC8612985 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC8612985”) →

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)