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BDBM755822

E3L039305
Internal ID: BDB039305
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039305/BDB039305.sdf
Basic Properties
Compound ID
E3L039305
Internal ID
BDB039305
Molecular formula
C30H29N5O3
Molecular weight
507.594000
Exact mass
507.227040
XLogP
3.4030
TPSA
95.8100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 6
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
CWWXSNCPIKMKLB-UHFFFAOYSA-N
SMILES
Cc1ccccc1CCNCc1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c2nccn2c1
Aliases
BDBM755822 (preferred) 3-(5-(6-(((2-Methyl-phenethyl)amino)methyl)imi-dazo[1,2-a]pyridin-8-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755822 (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:BDBM755822 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755822 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755822 Open - 10.7270/Q2WM1K1R
PubChem CID169206844 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1CCNCc1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)c2nccn2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039305/BDB039305.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039305/BDB039305.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039305/BDB039305.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039305/BDB039305.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039305/BDB039305.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755822 IC50 <10 nM Very high DOI: 10.7270/Q2WM1K1R 2 source records