Binder profile

ZINC706005

Virtual-screening candidate from ZINC.

Bound to: PA3506 — hypothetical protein

Via homolog UniProt C0L093 C14H15ClN6O2S

Tanimoto 0.59

Mol. weight 366.83 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC706005
UniProt (similar protein): C0L093
Tanimoto: 0.589
Target protein: PA3506

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 366.83 Da

LogP (Crippen) 2.21

H-bond donors 1

H-bond acceptors 7

TPSA 102.14 Å²

Rotatable bonds 3

Aromatic rings 3 / 3

Heavy atoms 24

Fraction sp³ C 0.29

Formula C14H15ClN6O2S

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 366.8
LogP ≤ 5 2.21
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 7

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 102.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cc(C)c(NS(=O)(=O)c2nc3nc(C)cc(C)n3n2)c(Cl)n1

InChI

InChI=1S/C14H15ClN6O2S/c1-7-5-8(2)16-12(15)11(7)20-24(22,23)14-18-13-17-9(3)6-10(4)21(13)19-14/h5-6,20H,1-4H3

InChIKey

GLGSYKNJLMWVLW-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: CHEMBL2269036
Homolog: C0L093

External resources

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

ZINC ZINC15 ZINC706005 →
ZINC ZINC20 ZINC706005 →
UniProt UniProt C0L093 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC706005”) →

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)