< Back to small molecule database

BDBM653915

E3L032694
Internal ID: BDB032694
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032694/BDB032694.sdf
Basic Properties
Compound ID
E3L032694
Internal ID
BDB032694
Molecular formula
C28H29ClN4O6
Molecular weight
553.015000
Exact mass
552.177562
XLogP
3.1312
TPSA
117.2800
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
39 / 6
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
PQJAHYFXZLSDGS-UHFFFAOYSA-N
SMILES
Cc1c(Cl)cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1CN1CC2CC1CO2
Aliases
BDBM653915 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-4-methyl-5-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)phenyl]carbamate (source_name) BDBM653915 (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:BDBM653915 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653915 Open - 10.7270/Q2ZW1R6F
PubChem CID169322876 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(Cl)cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1CN1CC2CC1CO2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032694/BDB032694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032694/BDB032694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032694/BDB032694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032694/BDB032694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032694/BDB032694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653915 IC50 800 nM Moderate DOI: 10.7270/Q2ZW1R6F 1