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BDBM518919

E3L021809
Internal ID: BDB021809
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021809/BDB021809.sdf
Basic Properties
Compound ID
E3L021809
Internal ID
BDB021809
Molecular formula
C34H33F4N3O2
Molecular weight
591.649000
Exact mass
591.250890
XLogP
8.1222
TPSA
44.8100
HBA / HBD
3 / 1
Rotatable bonds
9
Heavy atoms / rings
43 / 5
Activity summary
IC50 > 22861.00000000 nM
1 activity record(s) imported
InChIKey
KAJOIIXDPWOIBK-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccccc2OCc2ccccc2)CC1
Aliases
BDBM518919 (preferred) 1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(2-phenylmethoxyphenyl)methyl]piperidin-4-yl]urea (source_name) BDBM518919 (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:BDBM518919 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518919 Open - 10.7270/Q2736V2B
PubChem CID126711681 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(Cc2ccccc2OCc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021809/BDB021809.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021809/BDB021809.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021809/BDB021809.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021809/BDB021809.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021809/BDB021809.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518919 IC50 >22861 nM Low DOI: 10.7270/Q2736V2B 1