Binder profile

ZINC5553424

Virtual-screening candidate from ZINC.

Bound to: PA1962 — FMN-dependent NADH-azoreductase

Via homolog UniProt Q88IY3 C14H8O8S2
Tanimoto 0.70
Mol. weight 368.34 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5553424
UniProt (similar protein)
Q88IY3
Tanimoto
0.697
Target protein
PA1962

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 368.34 Da
LogP (Crippen) 0.96
H-bond donors 2
H-bond acceptors 6
TPSA 142.88 Ų
Rotatable bonds 2
Aromatic rings 2 / 3
Heavy atoms 24
Fraction sp³ C 0.00
Formula C14H8O8S2

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 368.3
  • LogP ≤ 5 0.96
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 142.9
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1c2cc(S(=O)(=O)O)ccc2C(=O)c2c1cccc2S(=O)(=O)O
InChI 
InChI=1S/C14H8O8S2/c15-13-9-2-1-3-11(24(20,21)22)12(9)14(16)8-5-4-7(6-10(8)13)23(17,18)19/h1-6H,(H,17,18,19)(H,20,21,22)
InChIKey 
SROYVYGZVXMVOA-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
AQN
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)