Ligand profile

ZINC100493382

Virtual-screening candidate from ZINC.

Bound to: P10721

Via homolog UniProt O00444 Formula C₂₁H₁₅N₅O₃S₂
Tanimoto 1.00
Mol. weight 449.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC100493382
UniProt (similar protein)
O00444
Tanimoto
1.000
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 449.52 Da
LogP (Crippen) 3.90
H-bond donors 3
H-bond acceptors 7
TPSA 113.08 Ų
Rotatable bonds 5
Aromatic rings 4 / 5
Heavy atoms 31
Fraction sp³ C 0.00
Formula C₂₁H₁₅N₅O₃S₂

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 113.1
  • −1 ≤ LogP ≤ 5 3.90
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 449.5
  • LogP ≤ 5 3.90
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 113.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1Nc2ccc3ncsc3c2/C1=C\Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChI 
InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,23H,(H,22,26)(H,25,27)/b15-11+
InChIKey 
GCYXEGSPUDSZJY-RVDMUPIBSA-N

Provenance

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

Method
LigQ domain
Query
CHEMBL1973540
Homolog
O00444

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to P10721.

PDB 233

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

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)