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BDBM733907

E3L036969
Internal ID: BDB036969
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036969/BDB036969.sdf
Basic Properties
Compound ID
E3L036969
Internal ID
BDB036969
Molecular formula
C15H20N4O4
Molecular weight
320.349000
Exact mass
320.148455
XLogP
1.1115
TPSA
93.5300
HBA / HBD
5 / 1
Rotatable bonds
1
Heavy atoms / rings
23 / 3
Activity summary
Kd unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
ABCIXDKKWMUHMM-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1Cc2cn(C3CCC(=O)NC3=O)nc2C1
Aliases
BDBM733907 (preferred) tert-butyl 2-(2,6-dioxopiperidin-3-yl)-2,6-dihydropyrrolo[3,4-c]pyrazole-5(4H)-carboxylate (source_name) BDBM733907 (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:BDBM733907 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733907 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733907 Open - 10.7270/Q2FN1BRK
PubChem CID132118484 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1Cc2cn(C3CCC(=O)NC3=O)nc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036969/BDB036969.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036969/BDB036969.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036969/BDB036969.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036969/BDB036969.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036969/BDB036969.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733907 Kd 75000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records