Binder profile

ZINC81537

Virtual-screening candidate from ZINC.

Bound to: PA3506 — hypothetical protein

Via homolog UniProt C0L093 C13H12FN5O2S

Tanimoto 0.59

Mol. weight 321.34 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC81537
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 321.34 Da

LogP (Crippen) 1.68

H-bond donors 1

H-bond acceptors 6

TPSA 89.25 Å²

Rotatable bonds 3

Aromatic rings 3 / 3

Heavy atoms 22

Fraction sp³ C 0.15

Formula C13H12FN5O2S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 321.3
LogP ≤ 5 1.68
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 6

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 89.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1cc(C)n2nc(S(=O)(=O)Nc3cccc(F)c3)nc2n1

InChI

InChI=1S/C13H12FN5O2S/c1-8-6-9(2)19-12(15-8)16-13(17-19)22(20,21)18-11-5-3-4-10(14)7-11/h3-7,18H,1-2H3

InChIKey

DPIXJBFABDOFKI-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: CHEMBL2269024
Homolog: C0L093

External resources

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

ZINC ZINC15 ZINC81537 →
ZINC ZINC20 ZINC81537 →
UniProt UniProt C0L093 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC81537”) →

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)