< Back to small molecule database

BDBM519137

E3L021996
Internal ID: BDB021996
Activity data available Local docking-ready structure
Dock with Q96GG9
Structure
/e3_file/ligand_db/generated/BDB021996/BDB021996.sdf
Basic Properties
Compound ID
E3L021996
Internal ID
BDB021996
Molecular formula
C17H19F3N4
Molecular weight
336.361000
Exact mass
336.156181
XLogP
3.5719
TPSA
41.0500
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 90370.00000000 nM
1 activity record(s) imported
InChIKey
MCRATZRHVDMHFS-UHFFFAOYSA-N
SMILES
FC(F)(F)c1ccnc(NC2CCN(Cc3ccccc3)CC2)n1
Aliases
BDBM519137 (preferred) N-(1-benzylpiperidin-4-yl)-4-(trifluoromethyl)pyrimidin-2-amine (source_name) BDBM519137 (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:BDBM519137 medium
; target=DCN1-like protein 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM519137 Open - 10.7270/Q2736V2B
PubChem CID2796004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready FC(F)(F)c1ccnc(NC2CCN(Cc3ccccc3)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB021996/BDB021996.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB021996/BDB021996.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB021996/BDB021996.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB021996/BDB021996.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB021996/BDB021996.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
DCN1-like protein 1
Q96GG9
E3 ligase component 		BindingDB:BDBM519137 IC50 >90370 nM Low DOI: 10.7270/Q2736V2B 1