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BDBM518647

E3L021677
Internal ID: BDB021677
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021677/BDB021677.sdf
Basic Properties
Compound ID
E3L021677
Internal ID
BDB021677
Molecular formula
C28H37F3N4O3S
Molecular weight
566.690000
Exact mass
566.253847
XLogP
5.9554
TPSA
81.7500
HBA / HBD
4 / 2
Rotatable bonds
11
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 4.30000000 nM
1 activity record(s) imported
InChIKey
ULBGOIDSQRPGGB-UHFFFAOYSA-N
SMILES
C=CS(=O)(=O)NCc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1
Aliases
BDBM518647 (preferred) 1-[[3-[(Ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (source_name) BDBM518647 (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:BDBM518647 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM518647 Open - 10.7270/Q2736V2B
PubChem CID126711234 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CS(=O)(=O)NCc1cccc(CN(C(=O)Nc2cccc(C(F)(F)F)c2)C2CCN(C(C)CCC)CC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021677/BDB021677.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021677/BDB021677.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021677/BDB021677.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021677/BDB021677.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021677/BDB021677.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM518647 IC50 4.3 nM Very high DOI: 10.7270/Q2736V2B 1