Binder profile

ZINC1712550

Virtual-screening candidate from ZINC.

Bound to: PA2356 — methanesulfonate monooxygenase

Via homolog UniProt A0A3B6UEK8 C17H18N4O4
Tanimoto 0.60
Mol. weight 342.36 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC1712550
UniProt (similar protein)
A0A3B6UEK8
Tanimoto
0.596
Target protein
PA2356

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 342.36 Da
LogP (Crippen) 1.15
H-bond donors 1
H-bond acceptors 7
TPSA 106.94 Ų
Rotatable bonds 4
Aromatic rings 1 / 3
Heavy atoms 25
Fraction sp³ C 0.35
Formula C17H18N4O4

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 342.4
  • LogP ≤ 5 1.15
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 106.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21
InChI 
InChI=1S/C17H18N4O4/c1-4-13(22)25-6-5-21-12-8-10(3)9(2)7-11(12)18-14-15(21)19-17(24)20-16(14)23/h7-8H,4-6H2,1-3H3,(H,20,23,24)
InChIKey 
ULFXAHIPUASXNF-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
RBF
Homolog
A0A3B6UEK8

External resources

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

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)