< Back to small molecule database

BDBM733841

E3L036908
Internal ID: BDB036908
Activity data available Local docking-ready structure
Dock with Q16531 Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB036908/BDB036908.sdf
Basic Properties
Compound ID
E3L036908
Internal ID
BDB036908
Molecular formula
C12H12F3N3O4S
Molecular weight
351.306000
Exact mass
351.050062
XLogP
0.5261
TPSA
96.4400
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 2
Activity summary
Kd unknown 75000.00000000 nM
2 activity record(s) imported
InChIKey
PDRVFOVFWBOMKQ-UHFFFAOYSA-N
SMILES
CN(C1CCC(=O)NC1=O)S(=O)(=O)c1ccc(C(F)(F)F)nc1
Aliases
BDBM733841 (preferred) N-(2,6-dioxopiperidin-3-yl)-N-methyl-6-(trifluoromethyl)pyridine-3-sulfonamide (source_name) BDBM733841 (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:BDBM733841 medium
; target=DNA damage-binding protein 1
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM733841 medium
; target=DNA damage-binding protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM733841 Open - 10.7270/Q2FN1BRK
PubChem CID138467508 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C1CCC(=O)NC1=O)S(=O)(=O)c1ccc(C(F)(F)F)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB036908/BDB036908.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB036908/BDB036908.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB036908/BDB036908.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB036908/BDB036908.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB036908/BDB036908.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DNA damage-binding protein 1
Q16531
E3 ligase component 		BindingDB:BDBM733841 Kd 75000 nM Low DOI: 10.7270/Q2FN1BRK 2 source records