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BDBM518788

E3L021723
Internal ID: BDB021723
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021723/BDB021723.sdf
Basic Properties
Compound ID
E3L021723
Internal ID
BDB021723
Molecular formula
C22H33F4N3O
Molecular weight
431.518000
Exact mass
431.255976
XLogP
6.1315
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
30 / 2
Activity summary
IC50 unknown 918.00000000 nM
1 activity record(s) imported
InChIKey
GSAPOQUCNGINMK-UHFFFAOYSA-N
SMILES
CCCCN(C(=O)Nc1cc(F)cc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1
Aliases
BDBM518788 (preferred) 1-Butyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(1-pentan-2-ylpiperidin-4-yl)urea (source_name) BDBM518788 (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:BDBM518788 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518788 Open - 10.7270/Q2736V2B
PubChem CID126711362 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCN(C(=O)Nc1cc(F)cc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021723/BDB021723.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021723/BDB021723.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021723/BDB021723.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021723/BDB021723.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021723/BDB021723.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518788 IC50 918 nM Moderate DOI: 10.7270/Q2736V2B 1