Binder profile

ZINC4744081

Virtual-screening candidate from ZINC.

Bound to: PA3330 — short-chain dehydrogenase

Via homolog UniProt P80365 C23H32O4

Tanimoto 0.76

Mol. weight 372.51 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC4744081
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 372.51 Da

LogP (Crippen) 4.27

H-bond donors 0

H-bond acceptors 4

TPSA 60.44 Å²

Rotatable bonds 2

Aromatic rings 0 / 4

Heavy atoms 27

Fraction sp³ C 0.78

Formula C23H32O4

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 372.5
LogP ≤ 5 4.27
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 2
TPSA ≤ 140 Å² 60.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CC(=O)O[C@@H]1C[C@]2(C)[C@@H](C(C)=O)CC[C@H]2[C@@H]2CCC3=CC(=O)CC[C@]3(C)[C@H]21

InChI

InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(26)9-10-22(15,3)21(17)20(27-14(2)25)12-23(18,19)4/h11,17-21H,5-10,12H2,1-4H3/t17-,18+,19-,20+,21+,22-,23+/m0/s1

InChIKey

IWRPVTXREVYBHT-ZQEATNLPSA-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 ZINC4744081 →
ZINC ZINC20 ZINC4744081 →
UniProt UniProt P80365 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC4744081”) →

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)