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BDBM575316

E3L027991
Internal ID: BDB027991
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB027991/BDB027991.sdf
Basic Properties
Compound ID
E3L027991
Internal ID
BDB027991
Molecular formula
C11H14N4O4
Molecular weight
266.257000
Exact mass
266.101505
XLogP
-0.2891
TPSA
102.4400
HBA / HBD
7 / 2
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
Kd unknown 75000.00000000 nM
4 activity record(s) imported
InChIKey
RVWVFTIITLFLKT-UHFFFAOYSA-N
SMILES
COc1cc(OC)nc(NC2CCC(=O)NC2=O)n1
Aliases
BDBM575316 (preferred) 3-[(4,6-dimethoxy-2-pyrimidinyl)amino]-2,6-Piperidinedione (source_name) BDBM575316 (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:BDBM575316 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM575316 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM575316 Open - 10.7270/Q2H1357Z; 10.7270/Q20869F6
PubChem CID115355191 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC)nc(NC2CCC(=O)NC2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB027991/BDB027991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB027991/BDB027991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB027991/BDB027991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB027991/BDB027991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB027991/BDB027991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575316 Kd 75000 nM Low DOI: 10.7270/Q2H1357Z 2 source records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM575316 Kd 75000 nM Low DOI: 10.7270/Q20869F6 2 source records