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BDBM756041

E3L039505
Internal ID: BDB039505
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039505/BDB039505.sdf
Basic Properties
Compound ID
E3L039505
Internal ID
BDB039505
Molecular formula
C29H31N5O5
Molecular weight
529.597000
Exact mass
529.232519
XLogP
1.9923
TPSA
117.0000
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 20.00000000 nM
2 activity record(s) imported
InChIKey
SNCXWHBBJPDXRK-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc(-c4cc(CN5CCC(O)CC5)c5ccn(C6COC6)c5n4)ccc3C2=O)C(=O)N1
Aliases
BDBM756041 (preferred) 3-(5-(4-((4-hydroxypiperidin-1-yl)methyl)-1-(oxetan-3-yl)-1H-pyrrolo[2,3-b]pyridin-6-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM756041 (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:BDBM756041 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM756041 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM756041 Open - 10.7270/Q2WM1K1R
PubChem CID169206250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(-c4cc(CN5CCC(O)CC5)c5ccn(C6COC6)c5n4)ccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039505/BDB039505.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039505/BDB039505.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039505/BDB039505.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039505/BDB039505.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039505/BDB039505.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM756041 IC50 20 nM High DOI: 10.7270/Q2WM1K1R 2 source records