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BDBM518774

E3L021717
Internal ID: BDB021717
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021717/BDB021717.sdf
Basic Properties
Compound ID
E3L021717
Internal ID
BDB021717
Molecular formula
C26H34F3N3O
Molecular weight
461.572000
Exact mass
461.265397
XLogP
6.7810
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 589.00000000 nM
1 activity record(s) imported
InChIKey
AKYRZNRMULAHAI-UHFFFAOYSA-N
SMILES
CCCCN1C(C)CC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1C
Aliases
BDBM518774 (preferred) 1-Benzyl-1-(1-butyl-2,6-dimethylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM518774 (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:BDBM518774 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518774 Open - 10.7270/Q2736V2B
PubChem CID126711330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN1C(C)CC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021717/BDB021717.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021717/BDB021717.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021717/BDB021717.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021717/BDB021717.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021717/BDB021717.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518774 IC50 589 nM Moderate DOI: 10.7270/Q2736V2B 1