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BDBM475114

E3L020203
Internal ID: BDB020203
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB020203/BDB020203.sdf
Basic Properties
Compound ID
E3L020203
Internal ID
BDB020203
Molecular formula
C9H12N4O2
Molecular weight
208.221000
Exact mass
208.096026
XLogP
-0.5896
TPSA
76.8800
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
Kd unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
XMZVPQNDUDRSGN-UHFFFAOYSA-N
SMILES
Cn1cc(CC2CCC(=O)NC2=O)nn1
Aliases
BDBM475114 (preferred) 3-[(1-Methyl-1H-1,2,3-triazol-4-yl)methyl]-2,6-piperidinedione (source_name) BDBM475114 (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:BDBM475114 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM475114 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM475114 Open - 10.7270/Q2P84FZ1
PubChem CID107054491 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cc(CC2CCC(=O)NC2=O)nn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB020203/BDB020203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB020203/BDB020203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB020203/BDB020203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB020203/BDB020203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB020203/BDB020203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM475114 Kd 75000 nM Low DOI: 10.7270/Q2P84FZ1 2 source records