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BDBM575320

E3L027994
Internal ID: BDB027994
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027994/BDB027994.sdf
Basic Properties
Compound ID
E3L027994
Internal ID
BDB027994
Molecular formula
C16H21N5O4
Molecular weight
347.375000
Exact mass
347.159354
XLogP
0.9444
TPSA
113.5200
HBA / HBD
7 / 2
Rotatable bonds
2
Heavy atoms / rings
25 / 3
Activity summary
Kd unknown 75000.00000000 nM
4 activity record(s) imported
InChIKey
SMNUVQSIUVYMFE-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1Cc2cnc(NC3CCC(=O)NC3=O)nc2C1
Aliases
BDBM575320 (preferred) Tert-butyl 2-[(2,6-dioxopiperidin-3-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (source_name) BDBM575320 (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:BDBM575320 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575320 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575320 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID146573095 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)OC(=O)N1Cc2cnc(NC3CCC(=O)NC3=O)nc2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027994/BDB027994.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027994/BDB027994.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027994/BDB027994.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027994/BDB027994.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027994/BDB027994.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575320 Kd 75000 nM Low DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575320 Kd 75000 nM Low DOI: 10.7270/Q20869F6 2 source records