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BDBM733979

E3L037039
Internal ID: BDB037039
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037039/BDB037039.sdf
Basic Properties
Compound ID
E3L037039
Internal ID
BDB037039
Molecular formula
C23H27N3O5
Molecular weight
425.485000
Exact mass
425.195071
XLogP
2.4718
TPSA
96.0200
HBA / HBD
5 / 1
Rotatable bonds
2
Heavy atoms / rings
31 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
NGMKIHDLEUILPO-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CC=C(c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
Aliases
BDBM733979 (preferred) tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]-1,2,3,6-tetrahydropyridine-1-carboxylate (source_name) BDBM733979 (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:BDBM733979 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733979 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733979 Open - 10.7270/Q2FN1BRK
PubChem CID132117420 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CC=C(c2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037039/BDB037039.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037039/BDB037039.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037039/BDB037039.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037039/BDB037039.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037039/BDB037039.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733979 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records