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BDBM575363

E3L028033
Internal ID: BDB028033
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028033/BDB028033.sdf
Basic Properties
Compound ID
E3L028033
Internal ID
BDB028033
Molecular formula
C15H16N2O4
Molecular weight
288.303000
Exact mass
288.111007
XLogP
0.6137
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 30000.00000000 nM
4 activity record(s) imported
InChIKey
XDNFPEBHHUDDAQ-RYUDHWBXSA-N
SMILES
O=C1CC[C@H](O[C@H]2CCN(c3ccccc3)C2=O)C(=O)N1
Aliases
BDBM575363 (preferred) (3S)-3-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]oxypiperidine-2,6-dione (source_name) BDBM575363 (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:BDBM575363 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575363 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575363 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573148 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CC[C@H](O[C@H]2CCN(c3ccccc3)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028033/BDB028033.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028033/BDB028033.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028033/BDB028033.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028033/BDB028033.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028033/BDB028033.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575363 Kd 30000 nM Low DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575363 Kd 30000 nM Low DOI: 10.7270/Q20869F6 2 source records