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BDBM519113

E3L021972
Internal ID: BDB021972
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021972/BDB021972.sdf
Basic Properties
Compound ID
E3L021972
Internal ID
BDB021972
Molecular formula
C14H18F3N3O
Molecular weight
301.312000
Exact mass
301.140197
XLogP
2.9211
TPSA
44.3700
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 2
Activity summary
IC50 > 68091.00000000 nM
1 activity record(s) imported
InChIKey
ADASFTJHDXZSCX-UHFFFAOYSA-N
SMILES
CN1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1
Aliases
BDBM519113 (preferred) 1-(1-Methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM519113 (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:BDBM519113 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519113 Open - 10.7270/Q2736V2B
PubChem CID970280 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCC(NC(=O)Nc2cccc(C(F)(F)F)c2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021972/BDB021972.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021972/BDB021972.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021972/BDB021972.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021972/BDB021972.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021972/BDB021972.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519113 IC50 >68091 nM Low DOI: 10.7270/Q2736V2B 1