Binder profile

ZINC4091246

Virtual-screening candidate from ZINC.

Bound to: PA1962 — FMN-dependent NADH-azoreductase

Via homolog UniProt Q88IY3 C14H7ClO5S
Tanimoto 0.68
Mol. weight 322.73 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4091246
UniProt (similar protein)
Q88IY3
Tanimoto
0.676
Target protein
PA1962

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 322.73 Da
LogP (Crippen) 2.36
H-bond donors 1
H-bond acceptors 4
TPSA 88.51 Ų
Rotatable bonds 1
Aromatic rings 2 / 3
Heavy atoms 21
Fraction sp³ C 0.00
Formula C14H7ClO5S

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 322.7
  • LogP ≤ 5 2.36
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 1
  • TPSA ≤ 140 Ų 88.5
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=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2c(Cl)cccc21
InChI 
InChI=1S/C14H7ClO5S/c15-11-3-1-2-9-12(11)14(17)10-6-7(21(18,19)20)4-5-8(10)13(9)16/h1-6H,(H,18,19,20)
InChIKey 
UJMQCUZUODEOSA-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)