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BDBM756563

E3L039564
Internal ID: BDB039564
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039564/BDB039564.sdf
Basic Properties
Compound ID
E3L039564
Internal ID
BDB039564
Molecular formula
C30H29F2N5O4
Molecular weight
561.589000
Exact mass
561.218761
XLogP
3.0195
TPSA
96.7700
HBA / HBD
6 / 1
Rotatable bonds
4
Heavy atoms / rings
41 / 7
Activity summary
IC50 < 100.00000000 nM
2 activity record(s) imported
InChIKey
NNEXECMHLRTZPN-PWUYWRBVSA-N
SMILES
Cn1cc(-c2cccc(CN3CC[C@]4(COc5c4ccc4c5CN([C@H]5CCC(=O)NC5=O)C4=O)C(F)(F)C3)c2)cn1
Aliases
BDBM756563 (preferred) (3S)-3-[(3S)-3',3'-difluoro-1'-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-7-yl]piperidine-2,6-dione (source_name) BDBM756563 (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:BDBM756563 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756563 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756563 Open - 10.7270/Q21V5KQW
PubChem CID169201217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(CN3CC[C@]4(COc5c4ccc4c5CN([C@H]5CCC(=O)NC5=O)C4=O)C(F)(F)C3)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039564/BDB039564.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039564/BDB039564.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039564/BDB039564.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039564/BDB039564.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039564/BDB039564.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756563 IC50 <100 nM High DOI: 10.7270/Q21V5KQW 2 source records