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BDBM519131

E3L021990
Internal ID: BDB021990
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021990/BDB021990.sdf
Basic Properties
Compound ID
E3L021990
Internal ID
BDB021990
Molecular formula
C22H22F6N2O
Molecular weight
444.419000
Exact mass
444.163633
XLogP
5.6174
TPSA
32.3400
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
31 / 3
Activity summary
IC50 > 78483.00000000 nM
1 activity record(s) imported
InChIKey
KCBKMSVIEVTOOS-UHFFFAOYSA-N
SMILES
O=C(CN1CCC(Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Aliases
BDBM519131 (preferred) 2-(4-benzylpiperidin-1-yl)-N-[3,5-bis(trifluoromethyl)phenyl]acetamide (source_name) BDBM519131 (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:BDBM519131 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519131 Open - 10.7270/Q2736V2B
PubChem CID1508824 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CN1CCC(Cc2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021990/BDB021990.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021990/BDB021990.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021990/BDB021990.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021990/BDB021990.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021990/BDB021990.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519131 IC50 >78483 nM Low DOI: 10.7270/Q2736V2B 1