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BDBM575291

E3L027966
Internal ID: BDB027966
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027966/BDB027966.sdf
Basic Properties
Compound ID
E3L027966
Internal ID
BDB027966
Molecular formula
C21H30N4O4
Molecular weight
402.495000
Exact mass
402.226705
XLogP
1.9851
TPSA
82.1900
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
29 / 3
Activity summary
Kd < 10000.00000000 nM
4 activity record(s) imported
InChIKey
ZNCDMSWKOTVSFF-UHFFFAOYSA-N
SMILES
CN(c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1)C1CCC(=O)NC1=O
Aliases
BDBM575291 (preferred) Tert-butyl 4-[3-[(2,6-dioxopiperidin-3-yl)-methylamino]phenyl]piperazine-1-carboxylate (source_name) BDBM575291 (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:BDBM575291 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575291 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575291 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573519 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1)C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027966/BDB027966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027966/BDB027966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027966/BDB027966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027966/BDB027966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027966/BDB027966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575291 Kd <10000 nM Uncertain DOI: 10.7270/Q20869F6 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575291 Kd <10000 nM Uncertain DOI: 10.7270/Q2H1357Z 2 source records