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BDBM518909

E3L021802
Internal ID: BDB021802
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021802/BDB021802.sdf
Basic Properties
Compound ID
E3L021802
Internal ID
BDB021802
Molecular formula
C33H34F4N4O
Molecular weight
578.654000
Exact mass
578.266875
XLogP
7.7624
TPSA
38.8200
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
42 / 5
Activity summary
IC50 > 20221.00000000 nM
1 activity record(s) imported
InChIKey
PSQNDLSKPNDRDX-UHFFFAOYSA-N
SMILES
CN(C)c1ccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)c2ccccc12
Aliases
BDBM518909 (preferred) 1-Benzyl-1-[1-[[4-(dimethylamino)naphthalen-1-yl]methyl]piperidin-4-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea (source_name) BDBM518909 (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:BDBM518909 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518909 Open - 10.7270/Q2736V2B
PubChem CID126711528 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)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021802/BDB021802.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021802/BDB021802.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021802/BDB021802.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021802/BDB021802.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021802/BDB021802.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518909 IC50 >20221 nM Low DOI: 10.7270/Q2736V2B 1