Ligand profile

STU

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

Bound to: P10721

Via homolog PDB 4qmy UniProt Q9Y6E0-2 Formula C₂₈H₂₆N₄O₃
Mol. weight 466.54 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
STU
PDB
4qmy
UniProt (similar protein)
Q9Y6E0-2
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 466.54 Da
LogP (Crippen) 4.35
H-bond donors 2
H-bond acceptors 6
TPSA 69.45 Ų
Rotatable bonds 2
Aromatic rings 5 / 8
Heavy atoms 35
Fraction sp³ C 0.32
Formula C₂₈H₂₆N₄O₃

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 69.5
  • −1 ≤ LogP ≤ 5 4.35
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 466.5
  • LogP ≤ 5 4.35
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 69.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)n3c4ccccc4c5c3c6n2c7ccccc7c6c8c5C(=O)NC8)NC)OC
InChI 
InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKey 
HKSZLNNOFSGOKW-FYTWVXJKSA-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
PF00069

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)