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BDBM733866

E3L036933
Internal ID: BDB036933
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036933/BDB036933.sdf
Basic Properties
Compound ID
E3L036933
Internal ID
BDB036933
Molecular formula
C14H23N3O4
Molecular weight
297.355000
Exact mass
297.168856
XLogP
0.3443
TPSA
78.9500
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
21 / 2
Activity summary
Kd > 100000.00000000 nM
2 activity record(s) imported
InChIKey
DTIWPIGXLNVDMG-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(C2CCC(=O)NC2=O)CC1
Aliases
BDBM733866 (preferred) Tert-butyl 4-(2,6-dioxopiperidin-3-yl)piperazine-1-carboxylate (source_name) BDBM733866 (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:BDBM733866 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733866 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733866 Open - 10.7270/Q2FN1BRK
PubChem CID138466948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(C2CCC(=O)NC2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036933/BDB036933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036933/BDB036933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036933/BDB036933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036933/BDB036933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036933/BDB036933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733866 Kd >100000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records