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BDBM733923

E3L036985
Internal ID: BDB036985
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036985/BDB036985.sdf
Basic Properties
Compound ID
E3L036985
Internal ID
BDB036985
Molecular formula
C23H28N4O6
Molecular weight
456.499000
Exact mass
456.200885
XLogP
1.5813
TPSA
125.1200
HBA / HBD
7 / 2
Rotatable bonds
3
Heavy atoms / rings
33 / 4
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
RQLRGGYDCWTHQJ-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)NC1CCN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
Aliases
BDBM733923 (preferred) tert-butyl N-(1-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidin-4-yl)carbamate (source_name) BDBM733923 (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:BDBM733923 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733923 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733923 Open - 10.7270/Q2FN1BRK
PubChem CID138467213 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)NC1CCN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036985/BDB036985.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036985/BDB036985.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036985/BDB036985.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036985/BDB036985.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036985/BDB036985.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733923 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records