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BDBM519149

E3L022008
Internal ID: BDB022008
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022008/BDB022008.sdf
Basic Properties
Compound ID
E3L022008
Internal ID
BDB022008
Molecular formula
C21H21F3N2O2
Molecular weight
390.405000
Exact mass
390.155513
XLogP
4.1252
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 65850.00000000 nM
1 activity record(s) imported
InChIKey
UZBNKDMYOVHUSI-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(C(=O)Cc2ccccc2)CC1
Aliases
BDBM519149 (preferred) 1-(2-phenylacetyl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (source_name) BDBM519149 (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:BDBM519149 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519149 Open - 10.7270/Q2736V2B
PubChem CID3478971 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(C(=O)Cc2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022008/BDB022008.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022008/BDB022008.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022008/BDB022008.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022008/BDB022008.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022008/BDB022008.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519149 IC50 >65850 nM Low DOI: 10.7270/Q2736V2B 1