Binder profile

ZINC44076059

Virtual-screening candidate from ZINC.

Bound to: PA3676 — resistance-nodulation-cell division (RND) efflux transporter

Via homolog UniProt P31224 C19H40O10

Tanimoto 1.00

Mol. weight 428.52 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC44076059
UniProt (similar protein): P31224
Tanimoto: 1.000
Target protein: PA3676

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 428.52 Da

LogP (Crippen) -0.24

H-bond donors 1

H-bond acceptors 10

TPSA 103.30 Å²

Rotatable bonds 26

Aromatic rings 0 / 0

Heavy atoms 29

Fraction sp³ C 1.00

Formula C19H40O10

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 0 violations

MW ≤ 500 Da 428.5
LogP ≤ 5 -0.24
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 10

Veber's rules Fail

Rotatable bonds ≤ 10 26
TPSA ≤ 140 Å² 103.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C19H40O10/c1-21-4-5-23-8-9-25-12-13-27-16-17-29-19-18-28-15-14-26-11-10-24-7-6-22-3-2-20/h20H,2-19H2,1H3

InChIKey

VVHAVLIDQNWEKF-UHFFFAOYSA-N

Provenance

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

Method: LigQ nearest_k
Query: ETE
Homolog: P31224

External resources

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

ZINC ZINC15 ZINC44076059 →
ZINC ZINC20 ZINC44076059 →
UniProt UniProt P31224 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC44076059”) →

Other binders for this protein

Quick navigation to other ligands bound to PA3676.

PDB 33

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 53

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)