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BDBM575284

E3L027959
Internal ID: BDB027959
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027959/BDB027959.sdf
Basic Properties
Compound ID
E3L027959
Internal ID
BDB027959
Molecular formula
C21H29N3O4
Molecular weight
387.480000
Exact mass
387.215806
XLogP
3.0182
TPSA
87.7400
HBA / HBD
5 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 3
Activity summary
Kd < 10000.00000000 nM
4 activity record(s) imported
InChIKey
WVNFXYGTTCHSPR-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1
Aliases
BDBM575284 (preferred) Tert-butyl 4-(4-((2,6-dioxopiperidin-3-yl)amino)phenyl)piperidine-1-carboxylate (source_name) BDBM575284 (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:BDBM575284 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575284 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575284 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573354 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC(c2ccc(NC3CCC(=O)NC3=O)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027959/BDB027959.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027959/BDB027959.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027959/BDB027959.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027959/BDB027959.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027959/BDB027959.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575284 Kd <10000 nM Uncertain DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575284 Kd <10000 nM Uncertain DOI: 10.7270/Q20869F6 2 source records