Binder profile

ZINC40025614

Virtual-screening candidate from ZINC.

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

Via homolog UniProt Q3JK38 C18H26N2O3S

Tanimoto 0.65

Mol. weight 350.48 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC40025614
UniProt (similar protein): Q3JK38
Tanimoto: 0.650
Target protein: PA3717

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.48 Da

LogP (Crippen) 3.17

H-bond donors 0

H-bond acceptors 4

TPSA 49.85 Å²

Rotatable bonds 3

Aromatic rings 1 / 2

Heavy atoms 24

Fraction sp³ C 0.56

Formula C18H26N2O3S

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 350.5
LogP ≤ 5 3.17
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 4

Veber's rules Pass

Rotatable bonds ≤ 10 3
TPSA ≤ 140 Å² 49.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1ccc(SCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1

InChI

InChI=1S/C18H26N2O3S/c1-14-5-7-15(8-6-14)24-13-16(21)19-9-11-20(12-10-19)17(22)23-18(2,3)4/h5-8H,9-13H2,1-4H3

InChIKey

JGFFZNNVVHERIY-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 ZINC40025614 →
ZINC ZINC20 ZINC40025614 →
UniProt UniProt Q3JK38 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC40025614”) →

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)