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BDBM519059

E3L021922
Internal ID: BDB021922
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021922/BDB021922.sdf
Basic Properties
Compound ID
E3L021922
Internal ID
BDB021922
Molecular formula
C19H18F3N3O3
Molecular weight
393.365000
Exact mass
393.130026
XLogP
3.8218
TPSA
70.6700
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 66308.00000000 nM
1 activity record(s) imported
InChIKey
WVQPPEXXQORLKF-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1
Aliases
BDBM519059 (preferred) 1-[4-(Morpholin-4-ylcarbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM519059 (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:BDBM519059 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519059 Open - 10.7270/Q2736V2B
PubChem CID1296963 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021922/BDB021922.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021922/BDB021922.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021922/BDB021922.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021922/BDB021922.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021922/BDB021922.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519059 IC50 >66308 nM Low DOI: 10.7270/Q2736V2B 1