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BDBM518932

E3L021817
Internal ID: BDB021817
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021817/BDB021817.sdf
Basic Properties
Compound ID
E3L021817
Internal ID
BDB021817
Molecular formula
C26H27F4N3OS
Molecular weight
505.581000
Exact mass
505.181096
XLogP
6.9131
TPSA
35.5800
HBA / HBD
3 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 > 26968.00000000 nM
1 activity record(s) imported
InChIKey
JSWYCPSQRAJLTQ-UHFFFAOYSA-N
SMILES
Cc1ccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)s1
Aliases
BDBM518932 (preferred) 1-Benzyl-3-[3-fluoro-5-(trifluoromethyl)phenyl]-1-[1-[(5-methylthiophen-2-yl)methyl]piperidin-4-yl]urea (source_name) BDBM518932 (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:BDBM518932 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518932 Open - 10.7270/Q2736V2B
PubChem CID126711276 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(CN2CCC(N(Cc3ccccc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)CC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021817/BDB021817.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021817/BDB021817.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021817/BDB021817.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021817/BDB021817.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021817/BDB021817.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518932 IC50 >26968 nM Low DOI: 10.7270/Q2736V2B 1