< Back to small molecule database

BDBM575276

E3L027951
Internal ID: BDB027951
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027951/BDB027951.sdf
Basic Properties
Compound ID
E3L027951
Internal ID
BDB027951
Molecular formula
C18H27N5O4
Molecular weight
377.445000
Exact mass
377.206304
XLogP
1.6722
TPSA
105.5600
HBA / HBD
6 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 3
Activity summary
Kd unknown 75000.00000000 nM
4 activity record(s) imported
InChIKey
OTAMNQJQMLVXPX-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC(n2cc(NC3CCC(=O)NC3=O)cn2)CC1
Aliases
BDBM575276 (preferred) Tert-butyl 4-[4-[(2,6-dioxopiperidin-3-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate (source_name) BDBM575276 (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:BDBM575276 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575276 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575276 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCC(n2cc(NC3CCC(=O)NC3=O)cn2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027951/BDB027951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027951/BDB027951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027951/BDB027951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027951/BDB027951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027951/BDB027951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575276 Kd 75000 nM Low DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575276 Kd 75000 nM Low DOI: 10.7270/Q20869F6 2 source records