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BDBM557658

E3L026400
Internal ID: BDB026400
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB026400/BDB026400.sdf
Basic Properties
Compound ID
E3L026400
Internal ID
BDB026400
Molecular formula
C30H45N3O10
Molecular weight
607.701000
Exact mass
607.310495
XLogP
2.5088
TPSA
150.9600
HBA / HBD
10 / 2
Rotatable bonds
18
Heavy atoms / rings
43 / 3
Activity summary
IC50 < 1000.00000000 nM
2 activity record(s) imported
InChIKey
MFQOOYBGVWKRRV-WUBHUQEYSA-N
SMILES
CC(C)(C)OC(=O)NCCOCCOCCOCCOCCCc1ccc([C@H]2CN(C3CCC(=O)NC3=O)C(=O)O2)cc1
Aliases
BDBM557658 (preferred) tert-butyl N-[2-[2-[2-[2-[3-[4-[(5S)-3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-oxazolidin-5-yl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate (source_name) BDBM557658 (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:BDBM557658 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM557658 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM557658 Open - 10.7270/Q23T9MFH
PubChem CID138496399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NCCOCCOCCOCCOCCCc1ccc([C@H]2CN(C3CCC(=O)NC3=O)C(=O)O2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB026400/BDB026400.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB026400/BDB026400.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB026400/BDB026400.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB026400/BDB026400.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB026400/BDB026400.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM557658 IC50 <1000 nM Uncertain DOI: 10.7270/Q23T9MFH 2 source records