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BDBM733996

E3L037054
Internal ID: BDB037054
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037054/BDB037054.sdf
Basic Properties
Compound ID
E3L037054
Internal ID
BDB037054
Molecular formula
C21H28N6O5
Molecular weight
444.492000
Exact mass
444.212118
XLogP
0.2903
TPSA
125.0400
HBA / HBD
8 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
XEWGNTGGHCKRRK-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(Cc2ncc3c(n2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
Aliases
BDBM733996 (preferred) tert-butyl 4-{[6-(2,6-dioxopiperidin-3-yl)-7-oxo-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-yl]methyl}piperazine-1-carboxylate (source_name) BDBM733996 (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:BDBM733996 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733996 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733996 Open - 10.7270/Q2FN1BRK
PubChem CID165374265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(Cc2ncc3c(n2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037054/BDB037054.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037054/BDB037054.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037054/BDB037054.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037054/BDB037054.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037054/BDB037054.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733996 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records