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BDBM50245176

E3L049652
Internal ID: BDB049652
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB049652/BDB049652.sdf
Basic Properties
Compound ID
E3L049652
Internal ID
BDB049652
Molecular formula
C25H29F4N3O2
Molecular weight
479.518000
Exact mass
479.219590
XLogP
5.3795
TPSA
44.8100
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 4487.00000000 nM
2 activity record(s) imported
InChIKey
XFHZWPUFIJHALD-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(CC2CCOC2)CC1
Aliases
BDBM50245176 (preferred) 1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(oxolan-3-ylmethyl)piperidin-4-yl]urea (source_name) BDBM50245176 (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:BDBM50245176 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245176 Open - 10.1021/acs.jmedchem.7b01282; 10.7270/Q2736V2B PMID: 29547693
PubChem CID126711446 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(CC2CCOC2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049652/BDB049652.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049652/BDB049652.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049652/BDB049652.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049652/BDB049652.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049652/BDB049652.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245176 IC50 4487 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245176 IC50 4490 nM Low DOI: 10.1021/acs.jmedchem.7b01282
PMID: 29547693 		1