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BDBM733990

E3L037048
Internal ID: BDB037048
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB037048/BDB037048.sdf
Basic Properties
Compound ID
E3L037048
Internal ID
BDB037048
Molecular formula
C22H29N5O5
Molecular weight
443.504000
Exact mass
443.216869
XLogP
0.8953
TPSA
112.1500
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
32 / 4
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
AXDIUGSTFWMKMD-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(Cc2cc3c(cn2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
Aliases
BDBM733990 (preferred) tert-butyl 4-{[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H,2H,3H-pyrrolo[3,4-c]pyridin-6-yl]methyl}piperazine-1-carboxylate (source_name) BDBM733990 (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:BDBM733990 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733990 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733990 Open - 10.7270/Q2FN1BRK
PubChem CID132118709 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(Cc2cc3c(cn2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB037048/BDB037048.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB037048/BDB037048.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB037048/BDB037048.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB037048/BDB037048.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB037048/BDB037048.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733990 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records