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BDBM557647

E3L026394
Internal ID: BDB026394
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026394/BDB026394.sdf
Basic Properties
Compound ID
E3L026394
Internal ID
BDB026394
Molecular formula
C30H41N3O10
Molecular weight
603.669000
Exact mass
603.279195
XLogP
1.9277
TPSA
150.9600
HBA / HBD
10 / 2
Rotatable bonds
15
Heavy atoms / rings
43 / 3
Activity summary
IC50 < 1000.00000000 nM
2 activity record(s) imported
InChIKey
HMEOPGWLINAFJB-LOSJGSFVSA-N
SMILES
CC(C)(C)OC(=O)NCCOCCOCCOCCOCC#Cc1ccc([C@H]2CN([C@H]3CCC(=O)NC3=O)C(=O)O2)cc1
Aliases
BDBM557647 (preferred) tert-butyl N-[2-[2-[2-[2-[3-[4-[(5S)-3-[(3S)-2,6-dioxopiperidin-3-yl]-2-oxo-1,3-oxazolidin-5-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (source_name) BDBM557647 (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:BDBM557647 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557647 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM557647 Open - 10.7270/Q23T9MFH
PubChem CID142548640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCOCCOCCOCCOCC#Cc1ccc([C@H]2CN([C@H]3CCC(=O)NC3=O)C(=O)O2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026394/BDB026394.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026394/BDB026394.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026394/BDB026394.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026394/BDB026394.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026394/BDB026394.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557647 IC50 <1000 nM Uncertain DOI: 10.7270/Q23T9MFH 2 source records