Binder profile

ZINC13827750

Virtual-screening candidate from ZINC.

Bound to: PA3506 — hypothetical protein

Via homolog UniProt P17597 C16H14F5N5O5S

Tanimoto 1.00

Mol. weight 483.38 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC13827750
UniProt (similar protein): P17597
Tanimoto: 1.000
Target protein: PA3506

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 483.38 Da

LogP (Crippen) 2.61

H-bond donors 1

H-bond acceptors 9

TPSA 116.94 Å²

Rotatable bonds 8

Aromatic rings 3 / 3

Heavy atoms 32

Fraction sp³ C 0.31

Formula C16H14F5N5O5S

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 483.4
LogP ≤ 5 2.61
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 116.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12

InChI

InChI=1S/C16H14F5N5O5S/c1-29-10-6-22-15(30-2)26-13(10)23-14(24-26)25-32(27,28)12-8(16(19,20)21)4-3-5-9(12)31-7-11(17)18/h3-6,11H,7H2,1-2H3,(H,24,25)

InChIKey

SYJGKVOENHZYMQ-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: PXD
Homolog: P17597

External resources

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

ZINC ZINC15 ZINC13827750 →
ZINC ZINC20 ZINC13827750 →
UniProt UniProt P17597 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC13827750”) →

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)