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BDBM50245232

E3L049673
Internal ID: BDB049673
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB049673/BDB049673.sdf
Basic Properties
Compound ID
E3L049673
Internal ID
BDB049673
Molecular formula
C25H31F4N3OS
Molecular weight
497.602000
Exact mass
497.212396
XLogP
6.4846
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 1790.00000000 nM
2 activity record(s) imported
InChIKey
RLITWEVVTXLNFB-UHFFFAOYSA-N
SMILES
CSC(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1
Aliases
BDBM50245232 (preferred) 1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-(3-methylsulfanylbutyl)piperidin-4-yl]urea (source_name) BDBM50245232 (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:BDBM50245232 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245232 Open - 10.1021/acs.jmedchem.7b01282; 10.7270/Q2736V2B PMID: 29547693
PubChem CID126711514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSC(C)CCN1CCC(N(Cc2ccccc2)C(=O)Nc2cc(F)cc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049673/BDB049673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049673/BDB049673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049673/BDB049673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049673/BDB049673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049673/BDB049673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245232 IC50 1792 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245232 IC50 1790 nM Low DOI: 10.1021/acs.jmedchem.7b01282
PMID: 29547693 		1