Binder profile

ZINC459910

Virtual-screening candidate from ZINC.

Bound to: PA3717 — FkbP-type peptidyl-prolyl cis-trans isomerase

Via homolog UniProt Q3JK38 C15H20N2O2S

Tanimoto 0.69

Mol. weight 292.40 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC459910
UniProt (similar protein): Q3JK38
Tanimoto: 0.692
Target protein: PA3717

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 292.40 Da

LogP (Crippen) 1.81

H-bond donors 1

H-bond acceptors 3

TPSA 63.40 Å²

Rotatable bonds 4

Aromatic rings 1 / 2

Heavy atoms 20

Fraction sp³ C 0.47

Formula C15H20N2O2S

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 292.4
LogP ≤ 5 1.81
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 3

Veber's rules Pass

Rotatable bonds ≤ 10 4
TPSA ≤ 140 Å² 63.4

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1ccc(SCC(=O)N2CCC(C(N)=O)CC2)cc1

InChI

InChI=1S/C15H20N2O2S/c1-11-2-4-13(5-3-11)20-10-14(18)17-8-6-12(7-9-17)15(16)19/h2-5,12H,6-10H2,1H3,(H2,16,19)

InChIKey

PGJIFCIKSQQADX-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: L2S
Homolog: Q3JK38

External resources

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

ZINC ZINC15 ZINC459910 →
ZINC ZINC20 ZINC459910 →
UniProt UniProt Q3JK38 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC459910”) →

Other binders for this protein

Quick navigation to other ligands bound to PA3717.

PDB 11

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)