Binder profile

ZINC4830947

Virtual-screening candidate from ZINC.

Bound to: PA2356 — methanesulfonate monooxygenase

Via homolog UniProt A0A3B6UEK8 C16H23N3O6

Tanimoto 0.53

Mol. weight 353.38 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC4830947
UniProt (similar protein): A0A3B6UEK8
Tanimoto: 0.534
Target protein: PA2356

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 353.38 Da

LogP (Crippen) -0.09

H-bond donors 5

H-bond acceptors 8

TPSA 137.07 Å²

Rotatable bonds 6

Aromatic rings 2 / 2

Heavy atoms 25

Fraction sp³ C 0.50

Formula C16H23N3O6

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 353.4
LogP ≤ 5 -0.09
H-bond donors ≤ 5 5
H-bond acceptors ≤ 10 8

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 137.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COC(=O)Nc1nc2cc(C)c(C)cc2n1C[C@H](O)[C@H](O)[C@H](O)CO

InChI

InChI=1S/C16H23N3O6/c1-8-4-10-11(5-9(8)2)19(15(17-10)18-16(24)25-3)6-12(21)14(23)13(22)7-20/h4-5,12-14,20-23H,6-7H2,1-3H3,(H,17,18,24)/t12-,13+,14-/m0/s1

InChIKey

NSZAPDFIJRIASH-MJBXVCDLSA-N

Provenance

Annotation context from LigQ_2, the internal TPW step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method: LigQ nearest_k
Query: RBF
Homolog: A0A3B6UEK8

External resources

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

ZINC ZINC15 ZINC4830947 →
ZINC ZINC20 ZINC4830947 →
UniProt UniProt A0A3B6UEK8 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC4830947”) →

Other binders for this protein

Quick navigation to other ligands bound to PA2356.

PDB 6

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)