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BDBM653574

E3L032559
Internal ID: BDB032559
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032559/BDB032559.sdf
Basic Properties
Compound ID
E3L032559
Internal ID
BDB032559
Molecular formula
C16H14N2O7
Molecular weight
346.295000
Exact mass
346.080101
XLogP
-0.7801
TPSA
122.2400
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 7890.00000000 nM
1 activity record(s) imported
InChIKey
GVDXGWNCRQPKIT-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)OC(CO)CO4)C(=O)N1
Aliases
BDBM653574 (preferred) 7-(2,6-dioxopiperidin-3-yl)-2-(hydroxymethyl)-2,3-dihydro-6H-[1,4]dioxino[2,3-f]isoindole-6,8(7H)-dione (source_name) BDBM653574 (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:BDBM653574 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653574 Open - 10.7270/Q20R9TK5
PubChem CID170927600 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)OC(CO)CO4)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032559/BDB032559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032559/BDB032559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032559/BDB032559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032559/BDB032559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032559/BDB032559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653574 IC50 7890 nM Low DOI: 10.7270/Q20R9TK5 1