Binder profile

ZINC221542457

Virtual-screening candidate from ZINC.

Bound to: PA3506 — hypothetical protein

Via homolog UniProt Q8S3J0 C19H22N4O7S

Tanimoto 0.59

Mol. weight 450.47 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC221542457
UniProt (similar protein): Q8S3J0
Tanimoto: 0.593
Target protein: PA3506

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 450.47 Da

LogP (Crippen) 1.52

H-bond donors 2

H-bond acceptors 9

TPSA 145.81 Å²

Rotatable bonds 6

Aromatic rings 2 / 3

Heavy atoms 31

Fraction sp³ C 0.37

Formula C19H22N4O7S

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 450.5
LogP ≤ 5 1.52
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 9

Veber's rules Fail

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 145.8

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC[C@@H]2CO[C@H](C)O2)n1

InChI

InChI=1S/C19H22N4O7S/c1-11-8-12(2)21-18(20-11)22-19(25)23-31(26,27)16-7-5-4-6-15(16)17(24)29-10-14-9-28-13(3)30-14/h4-8,13-14H,9-10H2,1-3H3,(H2,20,21,22,23,25)/t13-,14-/m0/s1

InChIKey

QYWPVXAIGJLAGJ-KBPBESRZSA-N

Provenance

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

Method: LigQ nearest_k
Query: CHEMBL401913
Homolog: Q8S3J0

External resources

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

ZINC ZINC15 ZINC221542457 →
ZINC ZINC20 ZINC221542457 →
UniProt UniProt Q8S3J0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC221542457”) →

Other binders for this protein

Quick navigation to other ligands bound to PA3506.

PDB 14

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

Ligand PDB entry

ChEMBL 38

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)