Ligand profile

DJX

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: P10721

Via homolog PDB 6kla UniProt P10721-4 Formula C₁₉H₂₃N₇S
Mol. weight 381.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
DJX
PDB
6kla
UniProt (similar protein)
P10721-4
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 381.51 Da
LogP (Crippen) 3.19
H-bond donors 1
H-bond acceptors 8
TPSA 70.07 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 27
Fraction sp³ C 0.37
Formula C₁₉H₂₃N₇S

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.

  • TPSA ≤ 90 Ų 70.1
  • −1 ≤ LogP ≤ 5 3.19
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 381.5
  • LogP ≤ 5 3.19
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 70.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN1CCN(CC1)c2cc(nc(n2)C)Nc3ncc(s3)c4ccncc4
InChI 
InChI=1S/C19H23N7S/c1-3-25-8-10-26(11-9-25)18-12-17(22-14(2)23-18)24-19-21-13-16(27-19)15-4-6-20-7-5-15/h4-7,12-13H,3,8-11H2,1-2H3,(H,21,22,23,24)
InChIKey 
MBWHJBDHRADERX-UHFFFAOYSA-N

Provenance

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

Method
LigQ domain
Source
PDB
Binding sites
PF07714

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 232

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 50

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

Compound Similarity (Tanimoto)