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BDBM519080

E3L021940
Internal ID: BDB021940
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021940/BDB021940.sdf
Basic Properties
Compound ID
E3L021940
Internal ID
BDB021940
Molecular formula
C19H29N3O3
Molecular weight
347.459000
Exact mass
347.220892
XLogP
3.3385
TPSA
61.8800
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 2
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
LRBIZLYKTVGUSB-UHFFFAOYSA-N
SMILES
CCOc1ccccc1NC(=O)N(C(C)C)C1CCN(C(C)=O)CC1
Aliases
BDBM519080 (preferred) N-(1-acetylpiperidin-4-yl)-N'-(2-ethoxyphenyl)-N-isopropylurea (source_name) BDBM519080 (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:BDBM519080 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519080 Open - 10.7270/Q2736V2B
PubChem CID22510706 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccccc1NC(=O)N(C(C)C)C1CCN(C(C)=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021940/BDB021940.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021940/BDB021940.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021940/BDB021940.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021940/BDB021940.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021940/BDB021940.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519080 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1