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BDBM519106

E3L021966
Internal ID: BDB021966
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021966/BDB021966.sdf
Basic Properties
Compound ID
E3L021966
Internal ID
BDB021966
Molecular formula
C25H27F2N3O2
Molecular weight
439.506000
Exact mass
439.207134
XLogP
5.5649
TPSA
48.7200
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
FSBHEHRYQKCKMA-UHFFFAOYSA-N
SMILES
Cc1ccc(CN(C(=O)Nc2cc(F)ccc2F)C2CCN(Cc3ccccc3)CC2)o1
Aliases
BDBM519106 (preferred) 1-(1-Benzylpiperidin-4-yl)-3-(2,5-difluorophenyl)-1-[(5-methylfuran-2-yl)methyl]urea (source_name) BDBM519106 (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:BDBM519106 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519106 Open - 10.7270/Q2736V2B
PubChem CID20908156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CN(C(=O)Nc2cc(F)ccc2F)C2CCN(Cc3ccccc3)CC2)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021966/BDB021966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021966/BDB021966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021966/BDB021966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021966/BDB021966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021966/BDB021966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519106 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1