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BDBM518898

E3L021793
Internal ID: BDB021793
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021793/BDB021793.sdf
Basic Properties
Compound ID
E3L021793
Internal ID
BDB021793
Molecular formula
C24H28F3NO
Molecular weight
403.488000
Exact mass
403.212299
XLogP
6.7067
TPSA
20.3100
HBA / HBD
1 / 0
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 < 2.90000000 nM
1 activity record(s) imported
InChIKey
XQMOAKPDMXNQJT-UHFFFAOYSA-N
SMILES
CCCC1CCC(N(Cc2ccccc2)C(=O)c2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM518898 (preferred) N-benzyl-N-(4-propylcyclohexyl)-3-(trifluoromethyl)benzamide (source_name) BDBM518898 (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:BDBM518898 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518898 Open - 10.7270/Q2736V2B
PubChem CID126711708 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC1CCC(N(Cc2ccccc2)C(=O)c2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021793/BDB021793.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021793/BDB021793.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021793/BDB021793.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021793/BDB021793.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021793/BDB021793.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518898 IC50 <2.9 nM Very high DOI: 10.7270/Q2736V2B 1