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BDBM519058

E3L021921
Internal ID: BDB021921
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021921/BDB021921.sdf
Basic Properties
Compound ID
E3L021921
Internal ID
BDB021921
Molecular formula
C22H29N3O4
Molecular weight
399.491000
Exact mass
399.215806
XLogP
3.4985
TPSA
72.0600
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 65519.00000000 nM
1 activity record(s) imported
InChIKey
JTICZRQQMMRMOL-UHFFFAOYSA-N
SMILES
COc1cc(CN2CCC(NC(=O)Nc3ccccc3)CC2)cc(OC)c1OC
Aliases
BDBM519058 (preferred) 1-Phenyl-3-[1-(3,4,5-trimethoxybenzyl)piperidin-4-yl]urea (source_name) BDBM519058 (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:BDBM519058 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519058 Open - 10.7270/Q2736V2B
PubChem CID49817113 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CN2CCC(NC(=O)Nc3ccccc3)CC2)cc(OC)c1OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021921/BDB021921.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021921/BDB021921.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021921/BDB021921.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021921/BDB021921.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021921/BDB021921.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519058 IC50 >65519 nM Low DOI: 10.7270/Q2736V2B 1