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BDBM511680

E3L021159
Internal ID: BDB021159
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB021159/BDB021159.sdf
Basic Properties
Compound ID
E3L021159
Internal ID
BDB021159
Molecular formula
C29H41ClN2O10
Molecular weight
613.104000
Exact mass
612.244973
XLogP
2.3488
TPSA
138.9300
HBA / HBD
10 / 1
Rotatable bonds
23
Heavy atoms / rings
42 / 3
Activity summary
IC50 unknown 484.00000000 nM
2 activity record(s) imported
InChIKey
CMOUKMZMDSDCLM-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cccc(OCCOCCOCCOCCOCCOCCCCCCCl)c3C2=O)C(=O)N1
Aliases
BDBM511680 (preferred) 4-[2-[2-[2-[2-[2-(6-Chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (source_name) BDBM511680 (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:BDBM511680 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM511680 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM511680 Open - 10.7270/Q2G44TFM
PubChem CID134164413 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cccc(OCCOCCOCCOCCOCCOCCCCCCCl)c3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021159/BDB021159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021159/BDB021159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021159/BDB021159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021159/BDB021159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021159/BDB021159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM511680 IC50 484 nM Moderate DOI: 10.7270/Q2G44TFM 2 source records