Ligand profile

5SF

Bioactivity hit from ChEMBL on a similar protein.

Bound to: P10721

Via homolog UniProt P35918 Formula C₂₅H₃₀N₆O₂
pchembl 10.00 ~0.1 nM
Mol. weight 446.56 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
5SF
UniProt (similar protein)
P35918
pchembl
10.000 (~0.1 nM)
Target protein
P10721

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 446.56 Da
LogP (Crippen) 4.18
H-bond donors 1
H-bond acceptors 8
TPSA 77.33 Ų
Rotatable bonds 9
Aromatic rings 4 / 4
Heavy atoms 33
Fraction sp³ C 0.32
Formula C₂₅H₃₀N₆O₂

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 77.3
  • −1 ≤ LogP ≤ 5 4.18
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 446.6
  • LogP ≤ 5 4.18
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 77.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)NCCN(c1ccc2c(c1)nc(cn2)c3cnn(c3)C)c4cc(cc(c4)OC)OC
InChI 
InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
InChIKey 
OLAHOMJCDNXHFI-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
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 233

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

Ligand PDB entry

ChEMBL 99

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)