Binder profile

ZINC96094841

Virtual-screening candidate from ZINC.

Bound to: PA2516 — toluate 1,2-dioxygenase electron transfer subunit

Via homolog UniProt P39662 C20H41O9P

Tanimoto 0.66

Mol. weight 456.51 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC96094841
UniProt (similar protein): P39662
Tanimoto: 0.660
Target protein: PA2516

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 456.51 Da

LogP (Crippen) 3.08

H-bond donors 4

H-bond acceptors 8

TPSA 142.75 Å²

Rotatable bonds 21

Aromatic rings 0 / 0

Heavy atoms 30

Fraction sp³ C 0.95

Formula C20H41O9P

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 456.5
LogP ≤ 5 3.08
H-bond donors ≤ 5 4
H-bond acceptors ≤ 10 8

Veber's rules Fail

Rotatable bonds ≤ 10 21
TPSA ≤ 140 Å² 142.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](O)CO

InChI

InChI=1S/C20H41O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-20(24)27-15-19(23)17-29-30(25,26)28-16-18(22)14-21/h18-19,21-23H,2-17H2,1H3,(H,25,26)/t18-,19+/m0/s1

InChIKey

LUTDZDAPSDZVAL-RBUKOAKNSA-N

Provenance

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

Method: LigQ nearest_k
Query: DGG
Homolog: P39662

External resources

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

ZINC ZINC15 ZINC96094841 →
ZINC ZINC20 ZINC96094841 →
UniProt UniProt P39662 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC96094841”) →

Other binders for this protein

Quick navigation to other ligands bound to PA2516.

PDB 7

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)