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BDBM781760

E3L042146
Internal ID: BDB042146
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042146/BDB042146.sdf
Basic Properties
Compound ID
E3L042146
Internal ID
BDB042146
Molecular formula
C33H32N4O5
Molecular weight
564.642000
Exact mass
564.237270
XLogP
3.4122
TPSA
107.1000
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 1450.00000000 nM
1 activity record(s) imported
InChIKey
WNRRDWFTVALCJD-UHFFFAOYSA-N
SMILES
CC1CN(C(c2ccccc2)c2ccccc2)CC(C)N1C(=O)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM781760 (preferred) 5-(4-Benzhydryl-2,6-dimethylpiperazine-1-carbonyl)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione (source_name) BDBM781760 (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:BDBM781760 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781760 Open - 10.7270/Q2HH6QVM
PubChem CID171828957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CN(C(c2ccccc2)c2ccccc2)CC(C)N1C(=O)c1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042146/BDB042146.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042146/BDB042146.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042146/BDB042146.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042146/BDB042146.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042146/BDB042146.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781760 IC50 1450 nM Low DOI: 10.7270/Q2HH6QVM 1