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3-(2-Morpholin-4-ylanilino)piperidine-2,6-dione

E3L059215
Internal ID: BDB059215
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB059215/BDB059215.sdf
Basic Properties
Compound ID
E3L059215
Internal ID
BDB059215
Molecular formula
C15H19N3O3
Molecular weight
289.335000
Exact mass
289.142641
XLogP
0.7403
TPSA
70.6700
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
Kd unknown 10000.00000000 nM
5 activity record(s) imported
InChIKey
WBYAHIPMCICAIV-UHFFFAOYSA-N
SMILES
O=C1CCC(Nc2ccccc2N2CCOCC2)C(=O)N1
Aliases
BDBM50526581 (preferred) 3-(2-Morpholin-4-ylanilino)piperidine-2,6-dione (source_name) BDBM50526581 (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:BDBM50526581 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50526581 medium
; target=Protein cereblon; DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50526581 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6; 10.1021/acsmedchemlett.9b00042 PMID: 30891126
PubChem CID146573403 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(Nc2ccccc2N2CCOCC2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059215/BDB059215.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059215/BDB059215.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059215/BDB059215.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059215/BDB059215.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059215/BDB059215.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM50526581 Kd 30000 nM Low DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM50526581 Kd 30000 nM Low DOI: 10.7270/Q20869F6 2 source records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM50526581 Kd 10000 nM Low DOI: 10.1021/acsmedchemlett.9b00042
PMID: 30891126 		1