< Back to small molecule database

BDBM50245208

E3L049657
Internal ID: BDB049657
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB049657/BDB049657.sdf
Basic Properties
Compound ID
E3L049657
Internal ID
BDB049657
Molecular formula
C34H33F4N3O
Molecular weight
575.650000
Exact mass
575.255976
XLogP
8.1340
TPSA
35.5800
HBA / HBD
2 / 1
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 > 21820.00000000 nM
2 activity record(s) imported
InChIKey
HTVLUEBVOWDCBL-UHFFFAOYSA-N
SMILES
O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc(Cc3ccccc3)cc2)CC1
Aliases
BDBM50245208 (preferred) 1-Benzyl-1-[1-[(4-benzylphenyl)methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (source_name) BDBM50245208 (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:BDBM50245208 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50245208 Open - 10.1021/acs.jmedchem.7b01282; 10.7270/Q2736V2B PMID: 29547693
PubChem CID126711430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cc(F)cc(C(F)(F)F)c1)N(Cc1ccccc1)C1CCN(Cc2ccc(Cc3ccccc3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049657/BDB049657.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049657/BDB049657.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049657/BDB049657.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049657/BDB049657.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049657/BDB049657.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245208 IC50 >21820 nM Low DOI: 10.7270/Q2736V2B 1
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM50245208 IC50 >22000 nM Low DOI: 10.1021/acs.jmedchem.7b01282
PMID: 29547693 		1