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BDBM50245118

E3L049630
Internal ID: BDB049630
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB049630/BDB049630.sdf
Basic Properties
Compound ID
E3L049630
Internal ID
BDB049630
Molecular formula
C25H32F3N3O
Molecular weight
447.545000
Exact mass
447.249747
XLogP
6.3925
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 237.00000000 nM
2 activity record(s) imported
InChIKey
IBAWSEGSLHAMDB-UHFFFAOYSA-N
SMILES
CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
Aliases
BDBM50245118 (preferred) 1-Benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethyl)phenyl]urea (source_name) BDBM50245118 (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:BDBM50245118 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245118 Open - 10.1021/acs.jmedchem.7b01282; 10.7270/Q2736V2B PMID: 29547693
PubChem CID126711499 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(C(F)(F)F)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049630/BDB049630.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049630/BDB049630.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049630/BDB049630.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049630/BDB049630.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049630/BDB049630.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245118 IC50 314 nM Moderate DOI: 10.1021/acs.jmedchem.7b01282
PMID: 29547693 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245118 IC50 237 nM Moderate DOI: 10.7270/Q2736V2B 1