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BDBM519103

E3L021963
Internal ID: BDB021963
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021963/BDB021963.sdf
Basic Properties
Compound ID
E3L021963
Internal ID
BDB021963
Molecular formula
C26H31N3O3
Molecular weight
433.552000
Exact mass
433.236542
XLogP
5.2953
TPSA
57.9500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
UAMAEICOQJGXHX-UHFFFAOYSA-N
SMILES
COc1ccccc1NC(=O)N(Cc1ccc(C)o1)C1CCN(Cc2ccccc2)CC1
Aliases
BDBM519103 (preferred) 3-(1-Benzylpiperidin-4-YL)-1-(2-methoxyphenyl)-3-[(5-methylfuran-2-YL)methyl]urea (source_name) BDBM519103 (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:BDBM519103 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519103 Open - 10.7270/Q2736V2B
PubChem CID20908138 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1NC(=O)N(Cc1ccc(C)o1)C1CCN(Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021963/BDB021963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021963/BDB021963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021963/BDB021963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021963/BDB021963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021963/BDB021963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519103 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1