< Back to small molecule database

BDBM588336

E3L029408
Internal ID: BDB029408
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB029408/BDB029408.sdf
Basic Properties
Compound ID
E3L029408
Internal ID
BDB029408
Molecular formula
C24H27N3O4
Molecular weight
421.497000
Exact mass
421.200156
XLogP
3.5411
TPSA
78.9500
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 50500.00000000 nM
1 activity record(s) imported
InChIKey
HGZSPRYCAUZAJP-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(-c3ccc4c(c3)CC(=O)N4)c2)CC1
Aliases
BDBM588336 (preferred) Tert-butyl 4-[3-(2-oxo-1,3-dihydroindol-5-yl)benzoyl]piperazine-1-carboxylate (source_name) BDBM588336 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM588336 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM588336 Open - 10.7270/Q2H41W8C
PubChem CID156194151 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(-c3ccc4c(c3)CC(=O)N4)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB029408/BDB029408.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB029408/BDB029408.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB029408/BDB029408.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB029408/BDB029408.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB029408/BDB029408.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM588336 IC50 50500 nM Low DOI: 10.7270/Q2H41W8C 1