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BDBM518917

E3L021807
Internal ID: BDB021807
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021807/BDB021807.sdf
Basic Properties
Compound ID
E3L021807
Internal ID
BDB021807
Molecular formula
C29H27F4N3OS
Molecular weight
541.614000
Exact mass
541.181096
XLogP
7.7579
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
38 / 5
Activity summary
IC50 > 22528.00000000 nM
1 activity record(s) imported
InChIKey
UUFFGRDTVRDUFC-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2csc3ccccc23)CC1
Aliases
BDBM518917 (preferred) 1-[1-(1-Benzothiophen-3-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (source_name) BDBM518917 (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:BDBM518917 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518917 Open - 10.7270/Q2736V2B
PubChem CID126711679 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(Cc2csc3ccccc23)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021807/BDB021807.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021807/BDB021807.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021807/BDB021807.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021807/BDB021807.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021807/BDB021807.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518917 IC50 >22528 nM Low DOI: 10.7270/Q2736V2B 1