Binder profile

ZINC16052118

Virtual-screening candidate from ZINC.

Bound to: PA1962 — FMN-dependent NADH-azoreductase

Via homolog UniProt Q88IY3 C15H32O8
Tanimoto 0.69
Mol. weight 340.41 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC16052118
UniProt (similar protein)
Q88IY3
Tanimoto
0.688
Target protein
PA1962

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.41 Da
LogP (Crippen) -0.28
H-bond donors 1
H-bond acceptors 8
TPSA 84.84 Ų
Rotatable bonds 20
Aromatic rings 0 / 0
Heavy atoms 23
Fraction sp³ C 1.00
Formula C15H32O8

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 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 340.4
  • LogP ≤ 5 -0.28
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 20
  • TPSA ≤ 140 Ų 84.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COCCOCCOCCOCCOCCOCCOCCO
InChI 
InChI=1S/C15H32O8/c1-17-4-5-19-8-9-21-12-13-23-15-14-22-11-10-20-7-6-18-3-2-16/h16H,2-15H2,1H3
InChIKey 
AGWKUHGLWHMYTG-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
12P
Homolog
Q88IY3

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA1962.

PDB 9

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)