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BDBM756536

E3L039539
Internal ID: BDB039539
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039539/BDB039539.sdf
Basic Properties
Compound ID
E3L039539
Internal ID
BDB039539
Molecular formula
C31H30N6O4
Molecular weight
550.619000
Exact mass
550.232853
XLogP
2.6460
TPSA
120.5600
HBA / HBD
7 / 1
Rotatable bonds
4
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 3000.00000000 nM
2 activity record(s) imported
InChIKey
UNMSNEUPNLAZTC-VWLOTQADSA-N
SMILES
Cn1cc(-c2cccc(CN3CCC4(CC3)COc3c4cc(C#N)c4c3CN([C@H]3CCC(=O)NC3=O)C4=O)c2)cn1
Aliases
BDBM756536 (preferred) 7-[(3S)-2,6-dioxopiperidin-3-yl]-1'-[[3-(1-methylpyrazol-4-yl)phenyl]methyl]-6-oxospiro[2,8-dihydrofuro[2,3-e]isoindole-3,4'-piperidine]-5-carbonitrile (source_name) BDBM756536 (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:BDBM756536 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756536 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756536 Open - 10.7270/Q21V5KQW
PubChem CID170280613 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(-c2cccc(CN3CCC4(CC3)COc3c4cc(C#N)c4c3CN([C@H]3CCC(=O)NC3=O)C4=O)c2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039539/BDB039539.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039539/BDB039539.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039539/BDB039539.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039539/BDB039539.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039539/BDB039539.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756536 IC50 3000 nM Low DOI: 10.7270/Q21V5KQW 2 source records