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BDBM755988

E3L039458
Internal ID: BDB039458
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB039458/BDB039458.sdf
Basic Properties
Compound ID
E3L039458
Internal ID
BDB039458
Molecular formula
C27H28N6O5S
Molecular weight
548.625000
Exact mass
548.184189
XLogP
1.4246
TPSA
134.5700
HBA / HBD
8 / 1
Rotatable bonds
5
Heavy atoms / rings
39 / 7
Activity summary
IC50 unknown 65.00000000 nM
2 activity record(s) imported
InChIKey
ZPIATVKVVCHOEK-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc(-c4cc(CN5CCCC5)c5ncn(C6CS(=O)(=O)C6)c5n4)ccc3C2=O)C(=O)N1
Aliases
BDBM755988 (preferred) 3-(5-(3-(1,1-dioxidothietan-3-yl)-7-(pyrrolidin-1-ylmethyl)-3H-imidazo[4,5-b]pyridin-5-yl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM755988 (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:BDBM755988 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM755988 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM755988 Open - 10.7270/Q2WM1K1R
PubChem CID169206604 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(-c4cc(CN5CCCC5)c5ncn(C6CS(=O)(=O)C6)c5n4)ccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB039458/BDB039458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB039458/BDB039458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB039458/BDB039458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB039458/BDB039458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB039458/BDB039458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM755988 IC50 65 nM High DOI: 10.7270/Q2WM1K1R 2 source records