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BDBM518930

E3L021815
Internal ID: BDB021815
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021815/BDB021815.sdf
Basic Properties
Compound ID
E3L021815
Internal ID
BDB021815
Molecular formula
C24H25F4N5O
Molecular weight
475.490000
Exact mass
475.199523
XLogP
5.2663
TPSA
64.2600
HBA / HBD
3 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 > 26094.00000000 nM
1 activity record(s) imported
InChIKey
TXKARCHZOOWKAW-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ncc[nH]2)CC1
Aliases
BDBM518930 (preferred) 1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]urea (source_name) BDBM518930 (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:BDBM518930 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518930 Open - 10.7270/Q2736V2B
PubChem CID126711187 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(Cc2ncc[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021815/BDB021815.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021815/BDB021815.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021815/BDB021815.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021815/BDB021815.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021815/BDB021815.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518930 IC50 >26094 nM Low DOI: 10.7270/Q2736V2B 1