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BDBM733854

E3L036921
Internal ID: BDB036921
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036921/BDB036921.sdf
Basic Properties
Compound ID
E3L036921
Internal ID
BDB036921
Molecular formula
C18H25N5O5
Molecular weight
391.428000
Exact mass
391.185569
XLogP
0.2781
TPSA
113.8400
HBA / HBD
7 / 1
Rotatable bonds
2
Heavy atoms / rings
28 / 3
Activity summary
Kd unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
FRQJYOBCLKGVPG-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCN(c2ccc(=O)n(C3CCC(=O)NC3=O)n2)CC1
Aliases
BDBM733854 (preferred) Tert-butyl 4-(1-(2,6-dioxopiperidin-3-yl)-6-oxo-1,6-dihydropyridazin-3-yl)piperazine-1-carboxylate (source_name) BDBM733854 (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:BDBM733854 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733854 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733854 Open - 10.7270/Q2FN1BRK
PubChem CID132118745 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1CCN(c2ccc(=O)n(C3CCC(=O)NC3=O)n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036921/BDB036921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036921/BDB036921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036921/BDB036921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036921/BDB036921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036921/BDB036921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733854 Kd 75000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records