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US10849982, Compd # 44

E3L020221
Internal ID: BDB020221
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020221/BDB020221.sdf
Basic Properties
Compound ID
E3L020221
Internal ID
BDB020221
Molecular formula
C16H25N3O5
Molecular weight
339.392000
Exact mass
339.179421
XLogP
0.5086
TPSA
96.0200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
24 / 2
Activity summary
Kd unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
LMTVLOMSRVABIQ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(C(=O)CC2CCC(=O)NC2=O)CC1
Aliases
BDBM475133 (preferred) US10849982, Compd # 44 (source_name) BDBM475133 (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:BDBM475133 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475133 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475133 Open - 10.7270/Q2P84FZ1
PubChem CID132117808 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(C(=O)CC2CCC(=O)NC2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020221/BDB020221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020221/BDB020221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020221/BDB020221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020221/BDB020221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020221/BDB020221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475133 Kd 75000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records