Binder profile

ZINC143962765

Virtual-screening candidate from ZINC.

Bound to: PA1962 — FMN-dependent NADH-azoreductase

Via homolog UniProt C0STY1 C20H14N2O7S2
Tanimoto 0.71
Mol. weight 458.47 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC143962765
UniProt (similar protein)
C0STY1
Tanimoto
0.714
Target protein
PA1962

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 458.47 Da
LogP (Crippen) 4.61
H-bond donors 3
H-bond acceptors 7
TPSA 153.69 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 31
Fraction sp³ C 0.00
Formula C20H14N2O7S2

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 458.5
  • LogP ≤ 5 4.61
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 153.7
PAINS Alert

Matches PAINS filter: azo_A(324). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=S(=O)(O)c1ccc(/N=N/c2c(O)cc(S(=O)(=O)O)c3ccccc23)c2ccccc12
InChI 
InChI=1S/C20H14N2O7S2/c23-17-11-19(31(27,28)29)14-7-3-4-8-15(14)20(17)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16/h1-11,23H,(H,24,25,26)(H,27,28,29)/b22-21+
InChIKey 
ITTGERBNKSJRIQ-QURGRASLSA-N

Provenance

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

Method
LigQ nearest_k
Query
RE8
Homolog
C0STY1

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)