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BDBM653992

E3L032771
Internal ID: BDB032771
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032771/BDB032771.sdf
Basic Properties
Compound ID
E3L032771
Internal ID
BDB032771
Molecular formula
C27H24N4O6
Molecular weight
500.511000
Exact mass
500.169584
XLogP
3.2669
TPSA
126.9300
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
IMVAONJFYXHCBK-UHFFFAOYSA-N
SMILES
COc1cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cnc1-c1ccccc1
Aliases
BDBM653992 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(5-methoxy-6-phenyl-3-pyridinyl)carbamate (source_name) BDBM653992 (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:BDBM653992 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653992 Open - 10.7270/Q2ZW1R6F
PubChem CID164584120 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(NC(=O)OCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cnc1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032771/BDB032771.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032771/BDB032771.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032771/BDB032771.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032771/BDB032771.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032771/BDB032771.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653992 IC50 1400 nM Low DOI: 10.7270/Q2ZW1R6F 1