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BDBM755926

E3L039407
Internal ID: BDB039407
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039407/BDB039407.sdf
Basic Properties
Compound ID
E3L039407
Internal ID
BDB039407
Molecular formula
C31H33N5O5
Molecular weight
555.635000
Exact mass
555.248169
XLogP
2.6480
TPSA
106.0000
HBA / HBD
7 / 1
Rotatable bonds
5
Heavy atoms / rings
41 / 8
Activity summary
IC50 unknown 65.00000000 nM
2 activity record(s) imported
InChIKey
WOOZSNNGRRAFTN-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc(-c4cc(CN5CCC6(CC5)COC6)c5ccn(C6COC6)c5n4)ccc3C2=O)C(=O)N1
Aliases
BDBM755926 (preferred) 3-(5-(4-((2-oxa-7-azaspiro[3.5]nonan-7-yl)methyl)-1-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755926 (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:BDBM755926 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755926 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755926 Open - 10.7270/Q2WM1K1R
PubChem CID169206630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(-c4cc(CN5CCC6(CC5)COC6)c5ccn(C6COC6)c5n4)ccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039407/BDB039407.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039407/BDB039407.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039407/BDB039407.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039407/BDB039407.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039407/BDB039407.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755926 IC50 65 nM High DOI: 10.7270/Q2WM1K1R 2 source records