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BDBM518928

E3L021814
Internal ID: BDB021814
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021814/BDB021814.sdf
Basic Properties
Compound ID
E3L021814
Internal ID
BDB021814
Molecular formula
C23H25F6N3O
Molecular weight
473.461000
Exact mass
473.190182
XLogP
6.1547
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
33 / 3
Activity summary
IC50 > 25342.00000000 nM
1 activity record(s) imported
InChIKey
UAJFXGCSIVHXQY-UHFFFAOYSA-N
SMILES
CC(N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1)C(F)(F)F
Aliases
BDBM518928 (preferred) 1-Benzyl-3-[3-(trifluoromethyl)phenyl]-1-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]urea (source_name) BDBM518928 (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:BDBM518928 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518928 Open - 10.7270/Q2736V2B
PubChem CID126711534 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1)C(F)(F)F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021814/BDB021814.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021814/BDB021814.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021814/BDB021814.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021814/BDB021814.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021814/BDB021814.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518928 IC50 >25342 nM Low DOI: 10.7270/Q2736V2B 1