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BDBM519061

E3L021924
Internal ID: BDB021924
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021924/BDB021924.sdf
Basic Properties
Compound ID
E3L021924
Internal ID
BDB021924
Molecular formula
C21H25F3N4O
Molecular weight
406.452000
Exact mass
406.198046
XLogP
3.6447
TPSA
47.6100
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 67027.00000000 nM
1 activity record(s) imported
InChIKey
HYJUSGODYYHMKV-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCN(Cc2ccccc2C(F)(F)F)CC1)Nc1ccccc1
Aliases
BDBM519061 (preferred) 1-Phenyl-3-[2-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea (source_name) BDBM519061 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96GG9 DCUN1D1;DCN1;DCUN1L1;RP42;SCCRO
DCN1-like protein 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM519061 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519061 Open - 10.7270/Q2736V2B
PubChem CID2970143 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCN(Cc2ccccc2C(F)(F)F)CC1)Nc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021924/BDB021924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021924/BDB021924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021924/BDB021924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021924/BDB021924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021924/BDB021924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519061 IC50 >67027 nM Low DOI: 10.7270/Q2736V2B 1