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BDBM733808

E3L036876
Internal ID: BDB036876
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036876/BDB036876.sdf
Basic Properties
Compound ID
E3L036876
Internal ID
BDB036876
Molecular formula
C13H12F2N2O3
Molecular weight
282.246000
Exact mass
282.081599
XLogP
0.8420
TPSA
66.4800
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 2
Activity summary
Kd unknown 30000.00000000 nM
2 activity record(s) imported
InChIKey
UBVCPJGIEUQPNP-UHFFFAOYSA-N
SMILES
CN(C(=O)c1c(F)cccc1F)C1CCC(=O)NC1=O
Aliases
BDBM733808 (preferred) N-(2,6-dioxopiperidin-3-yl)-2,6-difluoro-N-methylbenzamide (source_name) BDBM733808 (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:BDBM733808 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733808 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733808 Open - 10.7270/Q2FN1BRK
PubChem CID138466896 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)c1c(F)cccc1F)C1CCC(=O)NC1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036876/BDB036876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036876/BDB036876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036876/BDB036876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036876/BDB036876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036876/BDB036876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733808 Kd 30000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records