Ligand profile

WEJ

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

Bound to: P10721

Via homolog PDB 7khk UniProt P10721-4 Formula C₁₉H₁₇N₅O
Mol. weight 331.38 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
WEJ
PDB
7khk
UniProt (similar protein)
P10721-4
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 331.38 Da
LogP (Crippen) 3.82
H-bond donors 3
H-bond acceptors 3
TPSA 86.46 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 25
Fraction sp³ C 0.11
Formula C₁₉H₁₇N₅O

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 86.5
  • −1 ≤ LogP ≤ 5 3.82
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 331.4
  • LogP ≤ 5 3.82
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 86.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c([nH]nc1C(=O)Nc2cc3cc([nH]c3nc2)c4ccccc4)C
InChI 
InChI=1S/C19H17N5O/c1-11-12(2)23-24-17(11)19(25)21-15-8-14-9-16(22-18(14)20-10-15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)(H,21,25)(H,23,24)
InChIKey 
NVSHVYGIYPBTEZ-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)