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BDBM733862

E3L036929
Internal ID: BDB036929
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036929/BDB036929.sdf
Basic Properties
Compound ID
E3L036929
Internal ID
BDB036929
Molecular formula
C13H13N5O2
Molecular weight
271.280000
Exact mass
271.106925
XLogP
0.5050
TPSA
102.9000
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
OFHJMWAUSFYLSK-UHFFFAOYSA-N
SMILES
Nc1ccc(-c2cn(C3CCC(=O)NC3=O)nn2)cc1
Aliases
BDBM733862 (preferred) 3-[4-(4-aminophenyl)-1H-1,2,3-triazol-1-yl]piperidine-2,6-dione (source_name) BDBM733862 (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:BDBM733862 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733862 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733862 Open - 10.7270/Q2FN1BRK
PubChem CID138467071 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1ccc(-c2cn(C3CCC(=O)NC3=O)nn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036929/BDB036929.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036929/BDB036929.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036929/BDB036929.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036929/BDB036929.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036929/BDB036929.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733862 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records