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BDBM755857

E3L039339
Internal ID: BDB039339
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039339/BDB039339.sdf
Basic Properties
Compound ID
E3L039339
Internal ID
BDB039339
Molecular formula
C29H26ClN5O3
Molecular weight
528.012000
Exact mass
527.172417
XLogP
4.2665
TPSA
95.8100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
38 / 6
Activity summary
IC50 > 5000.00000000 nM
2 activity record(s) imported
InChIKey
CAHBQMFSFAXRCO-UHFFFAOYSA-N
SMILES
CC(NCc1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n2cncc2c1)c1cccc(Cl)c1
Aliases
BDBM755857 (preferred) 3-(5-(7-(((1-(3-Chloro-phenyl)ethyl)amino)methyl)imi-dazo[1,5-a]pyridin-5-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755857 (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:BDBM755857 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755857 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755857 Open - 10.7270/Q2WM1K1R
PubChem CID169206706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(NCc1cc(-c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)n2cncc2c1)c1cccc(Cl)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039339/BDB039339.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039339/BDB039339.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039339/BDB039339.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039339/BDB039339.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039339/BDB039339.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755857 IC50 >5000 nM Low DOI: 10.7270/Q2WM1K1R 2 source records