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BDBM653991

E3L032770
Internal ID: BDB032770
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032770/BDB032770.sdf
Basic Properties
Compound ID
E3L032770
Internal ID
BDB032770
Molecular formula
C25H28N6O5
Molecular weight
492.536000
Exact mass
492.212118
XLogP
1.3415
TPSA
124.1800
HBA / HBD
8 / 2
Rotatable bonds
6
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
QHYOMLCQTUPZNS-UHFFFAOYSA-N
SMILES
CN(C)C1CN(c2ccc(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cn2)C1
Aliases
BDBM653991 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[6-[3-(dimethylamino)azetidin-1-yl]-3-pyridinyl]carbamate (source_name) BDBM653991 (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:BDBM653991 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653991 Open - 10.7270/Q2ZW1R6F
PubChem CID164583947 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C1CN(c2ccc(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cn2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032770/BDB032770.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032770/BDB032770.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032770/BDB032770.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032770/BDB032770.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032770/BDB032770.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653991 IC50 800 nM Moderate DOI: 10.7270/Q2ZW1R6F 1