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BDBM733938

E3L037000
Internal ID: BDB037000
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037000/BDB037000.sdf
Basic Properties
Compound ID
E3L037000
Internal ID
BDB037000
Molecular formula
C16H16N4O4
Molecular weight
328.328000
Exact mass
328.117155
XLogP
-0.7649
TPSA
112.8100
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
MWPJOUMFQWFMCU-UHFFFAOYSA-N
SMILES
NC1CN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1
Aliases
BDBM733938 (preferred) 4-(3-aminoazetidin-1-yl)-2-(2,6-dioxopiperidin-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione (source_name) BDBM733938 (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:BDBM733938 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733938 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733938 Open - 10.7270/Q2FN1BRK
PubChem CID138466915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1CN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037000/BDB037000.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037000/BDB037000.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037000/BDB037000.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037000/BDB037000.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037000/BDB037000.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733938 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records