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BDBM519086

E3L021946
Internal ID: BDB021946
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021946/BDB021946.sdf
Basic Properties
Compound ID
E3L021946
Internal ID
BDB021946
Molecular formula
C19H22BrN3O3
Molecular weight
420.307000
Exact mass
419.084454
XLogP
4.0871
TPSA
65.7900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
KTXLBKQPUBLROG-UHFFFAOYSA-N
SMILES
CC(=O)N1CCC(N(Cc2ccco2)C(=O)Nc2ccc(Br)cc2)CC1
Aliases
BDBM519086 (preferred) 3-(1-Acetylpiperidin-4-YL)-1-(4-bromophenyl)-3-[(furan-2-YL)methyl]urea (source_name) BDBM519086 (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:BDBM519086 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519086 Open - 10.7270/Q2736V2B
PubChem CID20908010 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCC(N(Cc2ccco2)C(=O)Nc2ccc(Br)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021946/BDB021946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021946/BDB021946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021946/BDB021946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021946/BDB021946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021946/BDB021946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519086 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1