Ligand profile

ZINC3954176

Virtual-screening candidate from ZINC.

Bound to: P35318

Via homolog UniProt P35318 Formula C₁₉H₁₃N₃O₇S₂
Tanimoto 1.00
Mol. weight 459.46 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC3954176
UniProt (similar protein)
P35318
Tanimoto
1.000
Target protein
P35318

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 459.46 Da
LogP (Crippen) 4.00
H-bond donors 3
H-bond acceptors 8
TPSA 166.58 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 31
Fraction sp³ C 0.00
Formula C₁₉H₁₃N₃O₇S₂

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.

  • TPSA ≤ 90 Ų 166.6
  • −1 ≤ LogP ≤ 5 4.00
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 459.5
  • LogP ≤ 5 4.00
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 166.6
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)c1ccc2cc(/N=N/c3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1
InChI 
InChI=1S/C19H13N3O7S2/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13/h1-10,23H,(H,24,25,26)(H,27,28,29)/b22-21+
InChIKey 
XGMFVZOKHBRUTL-QURGRASLSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL472004
Homolog
P35318

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to P35318.

ChEMBL 100

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)