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BDBM519029

E3L021896
Internal ID: BDB021896
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021896/BDB021896.sdf
Basic Properties
Compound ID
E3L021896
Internal ID
BDB021896
Molecular formula
C27H27ClFN3O3
Molecular weight
495.982000
Exact mass
495.172498
XLogP
5.9065
TPSA
54.0400
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 50740.00000000 nM
1 activity record(s) imported
InChIKey
DRBDJLWOHOJJAZ-UHFFFAOYSA-N
SMILES
O=C(Nc1ccc(F)c(Cl)c1)N(Cc1ccc2c(c1)OCO2)C1CCN(Cc2ccccc2)CC1
Aliases
BDBM519029 (preferred) 3-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(1-benzylpiperidin-4-YL)-1-(3-chloro-4-fluorophenyl)urea (source_name) BDBM519029 (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:BDBM519029 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519029 Open - 10.7270/Q2736V2B
PubChem CID16020894 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1ccc(F)c(Cl)c1)N(Cc1ccc2c(c1)OCO2)C1CCN(Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021896/BDB021896.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021896/BDB021896.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021896/BDB021896.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021896/BDB021896.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021896/BDB021896.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519029 IC50 50740 nM Low DOI: 10.7270/Q2736V2B 1