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BDBM518937

E3L021819
Internal ID: BDB021819
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021819/BDB021819.sdf
Basic Properties
Compound ID
E3L021819
Internal ID
BDB021819
Molecular formula
C24H29F3N2O
Molecular weight
418.503000
Exact mass
418.223198
XLogP
7.0984
TPSA
32.3400
HBA / HBD
1 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 > 38681.00000000 nM
1 activity record(s) imported
InChIKey
PXDJKBXWHQULHR-UHFFFAOYSA-N
SMILES
CCCC1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM518937 (preferred) 1-Benzyl-1-(4-propylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM518937 (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:BDBM518937 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518937 Open - 10.7270/Q2736V2B
PubChem CID126711163 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021819/BDB021819.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021819/BDB021819.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021819/BDB021819.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021819/BDB021819.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021819/BDB021819.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518937 IC50 >38681 nM Low DOI: 10.7270/Q2736V2B 1