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BDBM519150

E3L022009
Internal ID: BDB022009
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022009/BDB022009.sdf
Basic Properties
Compound ID
E3L022009
Internal ID
BDB022009
Molecular formula
C21H22F3N3O
Molecular weight
389.421000
Exact mass
389.171497
XLogP
4.5683
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 66277.00000000 nM
1 activity record(s) imported
InChIKey
OBJDOEGLRYETJY-QPJJXVBHSA-N
SMILES
O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C/C=C/c2ccccc2)CC1
Aliases
BDBM519150 (preferred) 4-[(E)-3-phenylprop-2-enyl]-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (source_name) BDBM519150 (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:BDBM519150 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519150 Open - 10.7270/Q2736V2B
PubChem CID108990293 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(C/C=C/c2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022009/BDB022009.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022009/BDB022009.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022009/BDB022009.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022009/BDB022009.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022009/BDB022009.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519150 IC50 >66277 nM Low DOI: 10.7270/Q2736V2B 1