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BDBM518913

E3L021804
Internal ID: BDB021804
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021804/BDB021804.sdf
Basic Properties
Compound ID
E3L021804
Internal ID
BDB021804
Molecular formula
C31H31F4N5O
Molecular weight
565.615000
Exact mass
565.246473
XLogP
6.7880
TPSA
53.4000
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 > 21086.00000000 nM
1 activity record(s) imported
InChIKey
BEOWLFGHMUQVAA-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cncn2Cc2ccccc2)CC1
Aliases
BDBM518913 (preferred) 1-Benzyl-1-[1-[(3-benzylimidazol-4-yl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (source_name) BDBM518913 (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:BDBM518913 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518913 Open - 10.7270/Q2736V2B
PubChem CID126711518 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2cncn2Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021804/BDB021804.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021804/BDB021804.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021804/BDB021804.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021804/BDB021804.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021804/BDB021804.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518913 IC50 >21086 nM Low DOI: 10.7270/Q2736V2B 1