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BDBM575332

E3L028003
Internal ID: BDB028003
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028003/BDB028003.sdf
Basic Properties
Compound ID
E3L028003
Internal ID
BDB028003
Molecular formula
C21H29N3O5
Molecular weight
403.479000
Exact mass
403.210721
XLogP
2.0655
TPSA
88.1800
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
Kd unknown 30000.00000000 nM
4 activity record(s) imported
InChIKey
CQPSZTZUSAJWON-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(c2ccc(COC3CCC(=O)NC3=O)cc2)CC1
Aliases
BDBM575332 (preferred) Tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)oxymethyl]phenyl]piperazine-1-carboxylate (source_name) BDBM575332 (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:BDBM575332 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575332 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575332 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146523652 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(COC3CCC(=O)NC3=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028003/BDB028003.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028003/BDB028003.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028003/BDB028003.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028003/BDB028003.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028003/BDB028003.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575332 Kd 30000 nM Low DOI: 10.7270/Q20869F6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575332 Kd 30000 nM Low DOI: 10.7270/Q2H1357Z 2 source records