Ligand profile

9W6

Bioactivity hit from ChEMBL on a similar protein.

Bound to: O00116

Via homolog UniProt A0R607 Formula C₁₅H₁₂N₄O₄S₂
pchembl 8.28 ~5.2 nM
Mol. weight 376.42 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
9W6
UniProt (similar protein)
A0R607
pchembl
8.280 (~5.2 nM)
Target protein
O00116

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 376.42 Da
LogP (Crippen) 2.89
H-bond donors 2
H-bond acceptors 8
TPSA 110.28 Ų
Rotatable bonds 4
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.13
Formula C₁₅H₁₂N₄O₄S₂

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 110.3
  • −1 ≤ LogP ≤ 5 2.89
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 376.4
  • LogP ≤ 5 2.89
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 110.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCOC(=O)NC(=O)c1ccsc1NC(=O)c2nc3cnccc3s2
InChI 
InChI=1S/C15H12N4O4S2/c1-2-23-15(22)19-11(20)8-4-6-24-13(8)18-12(21)14-17-9-7-16-5-3-10(9)25-14/h3-7H,2H2,1H3,(H,18,21)(H,19,20,22)
InChIKey 
JCOQDKZVKXILLW-UHFFFAOYSA-N

Provenance

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

Method
LigQ domain
Source
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF01565' 'PF04030

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to O00116.

PDB 63

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

Ligand PDB entry

ChEMBL 52

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

Compound Potency (pchembl)

ZINC 50

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

Compound Similarity (Tanimoto)