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BDBM755881

E3L039363
Internal ID: BDB039363
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039363/BDB039363.sdf
Basic Properties
Compound ID
E3L039363
Internal ID
BDB039363
Molecular formula
C26H27N5O4
Molecular weight
473.533000
Exact mass
473.206304
XLogP
2.3667
TPSA
96.2500
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
QRAKWWQSDNKGLD-UHFFFAOYSA-N
SMILES
COc1cc(-c2cc(CN3CCCC3)cc3cncn23)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
Aliases
BDBM755881 (preferred) 3-(7-Methoxy-1-oxo-5-(7-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]pyridin-5-yl)isoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755881 (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:BDBM755881 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755881 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755881 Open - 10.7270/Q2WM1K1R
PubChem CID169206746 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(-c2cc(CN3CCCC3)cc3cncn23)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039363/BDB039363.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039363/BDB039363.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039363/BDB039363.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039363/BDB039363.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039363/BDB039363.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755881 IC50 20 nM High DOI: 10.7270/Q2WM1K1R 2 source records