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BDBM519194

E3L022052
Internal ID: BDB022052
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB022052/BDB022052.sdf
Basic Properties
Compound ID
E3L022052
Internal ID
BDB022052
Molecular formula
C22H21F3N2O2
Molecular weight
402.416000
Exact mass
402.155513
XLogP
4.5959
TPSA
49.4100
HBA / HBD
2 / 1
Rotatable bonds
4
Heavy atoms / rings
29 / 3
Activity summary
IC50 > 67568.00000000 nM
1 activity record(s) imported
InChIKey
KJVBOGHMQNLSIH-MDZDMXLPSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)C1CCN(C(=O)/C=C/c2ccccc2)CC1
Aliases
BDBM519194 (preferred) 1-[(E)-3-phenylprop-2-enoyl]-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (source_name) BDBM519194 (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:BDBM519194 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519194 Open - 10.7270/Q2736V2B
PubChem CID17555894 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)/C=C/c2ccccc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB022052/BDB022052.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB022052/BDB022052.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB022052/BDB022052.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB022052/BDB022052.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB022052/BDB022052.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519194 IC50 >67568 nM Low DOI: 10.7270/Q2736V2B 1