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BDBM519132

E3L021991
Internal ID: BDB021991
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021991/BDB021991.sdf
Basic Properties
Compound ID
E3L021991
Internal ID
BDB021991
Molecular formula
C19H22F3N3O2
Molecular weight
381.398000
Exact mass
381.166412
XLogP
4.3929
TPSA
57.5100
HBA / HBD
3 / 2
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 > 79012.00000000 nM
1 activity record(s) imported
InChIKey
NCOWTNSDMVYWRK-UHFFFAOYSA-N
SMILES
Cc1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c(C(F)(F)F)o1
Aliases
BDBM519132 (preferred) 1-(1-Benzylpiperidin-4-yl)-3-[5-methyl-2-(trifluoromethyl)furan-3-yl]urea (source_name) BDBM519132 (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:BDBM519132 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519132 Open - 10.7270/Q2736V2B
PubChem CID2811702 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(NC(=O)NC2CCN(Cc3ccccc3)CC2)c(C(F)(F)F)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021991/BDB021991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021991/BDB021991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021991/BDB021991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021991/BDB021991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021991/BDB021991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519132 IC50 >79012 nM Low DOI: 10.7270/Q2736V2B 1