Binder profile

ZINC137432264

Virtual-screening candidate from ZINC.

Bound to: PA1962 — FMN-dependent NADH-azoreductase

Via homolog UniProt Q88IY3 C20H43NO10

Tanimoto 0.69

Mol. weight 457.56 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC137432264
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 457.56 Da

LogP (Crippen) -0.91

H-bond donors 2

H-bond acceptors 11

TPSA 129.32 Å²

Rotatable bonds 28

Aromatic rings 0 / 0

Heavy atoms 31

Fraction sp³ C 1.00

Formula C20H43NO10

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 1 violation

MW ≤ 500 Da 457.6
LogP ≤ 5 -0.91
H-bond donors ≤ 5 2
H-bond acceptors ≤ 10 11

Veber's rules Fail

Rotatable bonds ≤ 10 28
TPSA ≤ 140 Å² 129.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO

InChI

InChI=1S/C20H43NO10/c21-1-3-23-5-7-25-9-11-27-13-15-29-17-19-31-20-18-30-16-14-28-12-10-26-8-6-24-4-2-22/h22H,1-21H2

InChIKey

OXOVKDXWDUGJLC-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.

ZINC ZINC15 ZINC137432264 →
ZINC ZINC20 ZINC137432264 →
UniProt UniProt Q88IY3 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC137432264”) →

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)