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BDBM733931

E3L036993
Internal ID: BDB036993
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036993/BDB036993.sdf
Basic Properties
Compound ID
E3L036993
Internal ID
BDB036993
Molecular formula
C22H26N4O6
Molecular weight
442.472000
Exact mass
442.185235
XLogP
1.1433
TPSA
116.3300
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
VQRZCFPCVWQDGZ-UHFFFAOYSA-N
SMILES
CN(c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CN(C(=O)OC(C)(C)C)C1
Aliases
BDBM733931 (preferred) tert-Butyl 3-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)(methyl)amino)azetidine-1-carboxylate (source_name) BDBM733931 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q16531 DDB1;XAP1
DNA damage-binding protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733931 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733931 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733931 Open - 10.7270/Q2FN1BRK
PubChem CID132117701 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C1CN(C(=O)OC(C)(C)C)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036993/BDB036993.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036993/BDB036993.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036993/BDB036993.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036993/BDB036993.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036993/BDB036993.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733931 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records