< Back to small molecule database

BDBM651643

E3L032178
Internal ID: BDB032178
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032178/BDB032178.sdf
Basic Properties
Compound ID
E3L032178
Internal ID
BDB032178
Molecular formula
C23H20ClF2N3O7
Molecular weight
523.876000
Exact mass
523.095784
XLogP
3.4597
TPSA
123.2700
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 900.00000000 nM
1 activity record(s) imported
InChIKey
DZUOGDDRDJPZTN-UHFFFAOYSA-N
SMILES
COc1cc(COC(=O)Nc2cc(Cl)cc(OC(F)F)c2)cc2c1CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM651643 (preferred) [2-(2,6-dioxopiperidin-3-yl)-7-methoxy-3-oxo-1H-isoindol-5-yl]methyl N-[3-chloro-5-(difluoromethoxy)phenyl]carbamate (source_name) BDBM651643 (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:BDBM651643 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM651643 Open - 10.7270/Q2MP57G5
PubChem CID166074338 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(COC(=O)Nc2cc(Cl)cc(OC(F)F)c2)cc2c1CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032178/BDB032178.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032178/BDB032178.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032178/BDB032178.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032178/BDB032178.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032178/BDB032178.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM651643 IC50 900 nM Moderate DOI: 10.7270/Q2MP57G5 1