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BDBM50460819

E3L057055
Internal ID: BDB057055
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB057055/BDB057055.sdf
Basic Properties
Compound ID
E3L057055
Internal ID
BDB057055
Molecular formula
C21H32F3N3O
Molecular weight
399.501000
Exact mass
399.249747
XLogP
5.4598
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 2
Activity summary
IC50 unknown 1700.00000000 nM
3 activity record(s) imported
InChIKey
FFAOFZKIYNSKDR-UHFFFAOYSA-N
SMILES
CCCN1CCC(N(CCC(C)C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM50460819 (preferred) 1-(3-Methylbutyl)-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM50460819 (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:BDBM50460819 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460819 Open - 10.1021/acs.jmedchem.7b01277; 10.7270/Q2736V2B PMID: 29547696
PubChem CID126696250 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1CCC(N(CCC(C)C)C(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057055/BDB057055.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057055/BDB057055.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057055/BDB057055.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057055/BDB057055.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057055/BDB057055.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460819 IC50 2700 nM Low DOI: 10.1021/acs.jmedchem.7b01277
PMID: 29547696 		1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460819 IC50 1700 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50460819 IC50 2955 nM Low DOI: 10.7270/Q2736V2B 1