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BDBM518940

E3L021822
Internal ID: BDB021822
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021822/BDB021822.sdf
Basic Properties
Compound ID
E3L021822
Internal ID
BDB021822
Molecular formula
C22H33F3N4O3S
Molecular weight
490.592000
Exact mass
490.222547
XLogP
4.2552
TPSA
81.7500
HBA / HBD
4 / 2
Rotatable bonds
10
Heavy atoms / rings
33 / 2
Activity summary
IC50 > 41125.00000000 nM
1 activity record(s) imported
InChIKey
CIHRXLXQFYWWIF-UHFFFAOYSA-N
SMILES
C=CS(=O)(=O)NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1
Aliases
BDBM518940 (preferred) 1-[2-(Ethenylsulfonylamino)ethyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM518940 (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:BDBM518940 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518940 Open - 10.7270/Q2736V2B
PubChem CID126711736 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CS(=O)(=O)NCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(C(C)CCC)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021822/BDB021822.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021822/BDB021822.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021822/BDB021822.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021822/BDB021822.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021822/BDB021822.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518940 IC50 >41125 nM Low DOI: 10.7270/Q2736V2B 1