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BDBM518708

E3L021681
Internal ID: BDB021681
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021681/BDB021681.sdf
Basic Properties
Compound ID
E3L021681
Internal ID
BDB021681
Molecular formula
C25H32F3N3O2
Molecular weight
463.544000
Exact mass
463.244662
XLogP
6.2723
TPSA
44.8100
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 83.00000000 nM
1 activity record(s) imported
InChIKey
NVFORIJOWJAEOV-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(OC(F)(F)F)c2)CC1
Aliases
BDBM518708 (preferred) 1-Benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethoxy)phenyl]urea (source_name) BDBM518708 (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:BDBM518708 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518708 Open - 10.7270/Q2736V2B
PubChem CID126711574 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(OC(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021681/BDB021681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021681/BDB021681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021681/BDB021681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021681/BDB021681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021681/BDB021681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518708 IC50 83 nM High DOI: 10.7270/Q2736V2B 1