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BDBM519121

E3L021980
Internal ID: BDB021980
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021980/BDB021980.sdf
Basic Properties
Compound ID
E3L021980
Internal ID
BDB021980
Molecular formula
C19H20F3N3O2
Molecular weight
379.382000
Exact mass
379.150762
XLogP
4.1816
TPSA
53.6000
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 72794.00000000 nM
1 activity record(s) imported
InChIKey
ORCZSFOGGLNHKH-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(CN2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1
Aliases
BDBM519121 (preferred) 1-[4-(Morpholin-4-ylmethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM519121 (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:BDBM519121 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519121 Open - 10.7270/Q2736V2B
PubChem CID17149085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(CN2CCOCC2)cc1)Nc1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021980/BDB021980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021980/BDB021980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021980/BDB021980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021980/BDB021980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021980/BDB021980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519121 IC50 >72794 nM Low DOI: 10.7270/Q2736V2B 1