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BDBM733912

E3L036974
Internal ID: BDB036974
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036974/BDB036974.sdf
Basic Properties
Compound ID
E3L036974
Internal ID
BDB036974
Molecular formula
C9H8N2O4
Molecular weight
208.173000
Exact mass
208.048407
XLogP
-1.2834
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
SCNDLANJPTVECR-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)C=CC2=O)C(=O)N1
Aliases
BDBM733912 (preferred) 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)piperidine-2,6-dione (source_name) BDBM733912 (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:BDBM733912 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733912 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733912 Open - 10.7270/Q2FN1BRK
PubChem CID65969289 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)C=CC2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036974/BDB036974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036974/BDB036974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036974/BDB036974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036974/BDB036974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036974/BDB036974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733912 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records