Binder profile

ZINC300799

Virtual-screening candidate from ZINC.

Bound to: PA3506 — hypothetical protein

Via homolog UniProt Q8S3J0 C13H13ClN4O3S

Tanimoto 0.71

Mol. weight 340.79 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC300799
UniProt (similar protein): Q8S3J0
Tanimoto: 0.711
Target protein: PA3506

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.79 Da

LogP (Crippen) 2.26

H-bond donors 2

H-bond acceptors 5

TPSA 101.05 Å²

Rotatable bonds 3

Aromatic rings 2 / 2

Heavy atoms 22

Fraction sp³ C 0.15

Formula C13H13ClN4O3S

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 340.8
LogP ≤ 5 2.26
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 5

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 101.0

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1

InChI

InChI=1S/C13H13ClN4O3S/c1-8-7-9(2)16-12(15-8)17-13(19)18-22(20,21)11-6-4-3-5-10(11)14/h3-7H,1-2H3,(H2,15,16,17,18,19)

InChIKey

LLKNJTUXPUNSHY-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: CHEMBL401913
Homolog: Q8S3J0

External resources

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

ZINC ZINC15 ZINC300799 →
ZINC ZINC20 ZINC300799 →
UniProt UniProt Q8S3J0 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC300799”) →

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)