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BDBM519129

E3L021988
Internal ID: BDB021988
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021988/BDB021988.sdf
Basic Properties
Compound ID
E3L021988
Internal ID
BDB021988
Molecular formula
C18H19F3N4O
Molecular weight
364.371000
Exact mass
364.151096
XLogP
3.4501
TPSA
48.4700
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 74826.00000000 nM
1 activity record(s) imported
InChIKey
WGOOPKOSMUDNKK-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)N1CCN(Cc2cccnc2)CC1
Aliases
BDBM519129 (preferred) 4-(pyridin-3-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (source_name) BDBM519129 (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:BDBM519129 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519129 Open - 10.7270/Q2736V2B
PubChem CID17148866 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)N1CCN(Cc2cccnc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021988/BDB021988.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021988/BDB021988.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021988/BDB021988.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021988/BDB021988.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021988/BDB021988.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519129 IC50 >74826 nM Low DOI: 10.7270/Q2736V2B 1