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BDBM733864

E3L036931
Internal ID: BDB036931
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036931/BDB036931.sdf
Basic Properties
Compound ID
E3L036931
Internal ID
BDB036931
Molecular formula
C13H11ClN4O2
Molecular weight
290.710000
Exact mass
290.057053
XLogP
1.5762
TPSA
76.8800
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
Kd < 10000.00000000 nM
2 activity record(s) imported
InChIKey
ZOAUDDOAXJYRGL-UHFFFAOYSA-N
SMILES
O=C1CCC(n2cc(-c3ccccc3Cl)nn2)C(=O)N1
Aliases
BDBM733864 (preferred) 3-[4-(2-chlorophenyl)-1H-1,2,3-triazol-1-yl]piperidine-2,6-dione (source_name) BDBM733864 (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:BDBM733864 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733864 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733864 Open - 10.7270/Q2FN1BRK
PubChem CID138467230 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(n2cc(-c3ccccc3Cl)nn2)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036931/BDB036931.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036931/BDB036931.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036931/BDB036931.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036931/BDB036931.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036931/BDB036931.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733864 Kd <10000 nM Uncertain DOI: 10.7270/Q2FN1BRK 2 source records