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BDBM755895

E3L039377
Internal ID: BDB039377
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039377/BDB039377.sdf
Basic Properties
Compound ID
E3L039377
Internal ID
BDB039377
Molecular formula
C29H25F2N5O3
Molecular weight
529.547000
Exact mass
529.192546
XLogP
3.3728
TPSA
95.8100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 < 10.00000000 nM
2 activity record(s) imported
InChIKey
CLBUJDDOANSTHB-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc(-c4cc(CNCCc5c(F)cccc5F)cn5ccnc45)ccc3C2=O)C(=O)N1
Aliases
BDBM755895 (preferred) 3-(5-(6-(((2,6-Difluoro-phenethyl)amino)methyl)imi-dazo[1,2-a]pyridin-8-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755895 (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:BDBM755895 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755895 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755895 Open - 10.7270/Q2WM1K1R
PubChem CID169206297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(-c4cc(CNCCc5c(F)cccc5F)cn5ccnc45)ccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039377/BDB039377.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039377/BDB039377.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039377/BDB039377.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039377/BDB039377.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039377/BDB039377.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755895 IC50 <10 nM Very high DOI: 10.7270/Q2WM1K1R 2 source records