< Back to small molecule database

BDBM733861

E3L036928
Internal ID: BDB036928
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036928/BDB036928.sdf
Basic Properties
Compound ID
E3L036928
Internal ID
BDB036928
Molecular formula
C10H14N4O3
Molecular weight
238.247000
Exact mass
238.106590
XLogP
-0.8193
TPSA
97.1100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
VUYUFYJFRJTHKU-UHFFFAOYSA-N
SMILES
O=C1CCC(n2cc(CCCO)nn2)C(=O)N1
Aliases
BDBM733861 (preferred) 3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]piperidine-2,6-dione (source_name) BDBM733861 (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:BDBM733861 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733861 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733861 Open - 10.7270/Q2FN1BRK
PubChem CID138467536 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(n2cc(CCCO)nn2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036928/BDB036928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036928/BDB036928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036928/BDB036928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036928/BDB036928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036928/BDB036928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733861 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records