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BDBM519101

E3L021961
Internal ID: BDB021961
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021961/BDB021961.sdf
Basic Properties
Compound ID
E3L021961
Internal ID
BDB021961
Molecular formula
C22H29N3O4
Molecular weight
399.491000
Exact mass
399.215806
XLogP
4.0317
TPSA
75.0200
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
NCIYUEKPUNAZMZ-UHFFFAOYSA-N
SMILES
CCOc1ccccc1NC(=O)N(Cc1ccc(C)o1)C1CCN(C(C)=O)CC1
Aliases
BDBM519101 (preferred) 3-(1-Acetylpiperidin-4-YL)-1-(2-ethoxyphenyl)-3-[(5-methylfuran-2-YL)methyl]urea (source_name) BDBM519101 (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:BDBM519101 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519101 Open - 10.7270/Q2736V2B
PubChem CID16020925 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccccc1NC(=O)N(Cc1ccc(C)o1)C1CCN(C(C)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021961/BDB021961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021961/BDB021961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021961/BDB021961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021961/BDB021961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021961/BDB021961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519101 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1