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BDBM518914

E3L021805
Internal ID: BDB021805
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021805/BDB021805.sdf
Basic Properties
Compound ID
E3L021805
Internal ID
BDB021805
Molecular formula
C29H32F4N4O
Molecular weight
528.594000
Exact mass
528.251225
XLogP
6.6092
TPSA
38.8200
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
38 / 4
Activity summary
IC50 > 21522.00000000 nM
1 activity record(s) imported
InChIKey
OWCUIJXGNKGXBL-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)cc1
Aliases
BDBM518914 (preferred) 1-Benzyl-1-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (source_name) BDBM518914 (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:BDBM518914 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518914 Open - 10.7270/Q2736V2B
PubChem CID126711429 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1ccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021805/BDB021805.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021805/BDB021805.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021805/BDB021805.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021805/BDB021805.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021805/BDB021805.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518914 IC50 >21522 nM Low DOI: 10.7270/Q2736V2B 1