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BDBM755877

E3L039359
Internal ID: BDB039359
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039359/BDB039359.sdf
Basic Properties
Compound ID
E3L039359
Internal ID
BDB039359
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 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
NUODJAYGDYPHRA-UHFFFAOYSA-N
SMILES
COc1cc2c(cc1-c1cc(CN3CCCC3)cc3cncn13)CN(C1CCC(=O)NC1=O)C2=O
Aliases
BDBM755877 (preferred) 3-(6-Methoxy-1-oxo-5-(7-(pyrrolidin-1-ylmethyl)imidazo[1,5-a]pyridin-5-yl)isoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755877 (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:BDBM755877 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755877 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755877 Open - 10.7270/Q2WM1K1R
PubChem CID169206803 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1-c1cc(CN3CCCC3)cc3cncn13)CN(C1CCC(=O)NC1=O)C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039359/BDB039359.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039359/BDB039359.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039359/BDB039359.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039359/BDB039359.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039359/BDB039359.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755877 IC50 >5000 nM Low DOI: 10.7270/Q2WM1K1R 2 source records