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BDBM83945

E3L003683
Internal ID: BDB003683
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003683/BDB003683.sdf
Basic Properties
Compound ID
E3L003683
Internal ID
BDB003683
Molecular formula
C16H19F3N6
Molecular weight
352.364000
Exact mass
352.162329
XLogP
3.9113
TPSA
56.9800
HBA / HBD
6 / 0
Rotatable bonds
5
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 5070.00000000 nM
2 activity record(s) imported
InChIKey
DFRJGQAZIFFOFV-UHFFFAOYSA-N
SMILES
CN(C)c1cc(N=NCc2ccccc2C(F)(F)F)nc(N(C)C)n1
Aliases
BDBM83945 (preferred) N2,N2,N4,N4-tetramethyl-N6-[[2-(trifluoromethyl)phenyl]methylideneamino]pyrimidine-2,4,6-triamine (source_name) BDBM83945 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14727 APAF1;KIAA0413
Apoptotic protease-activating factor 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM83945 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83945 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91898869 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)c1cc(N=NCc2ccccc2C(F)(F)F)nc(N(C)C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003683/BDB003683.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003683/BDB003683.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003683/BDB003683.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003683/BDB003683.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003683/BDB003683.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83945 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83945 IC50 5070 nM Low DOI: 10.7270/Q2JS9NZB 1