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BDBM61198

E3L003227
Internal ID: BDB003227
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003227/BDB003227.sdf
Basic Properties
Compound ID
E3L003227
Internal ID
BDB003227
Molecular formula
C16H22N6O
Molecular weight
314.393000
Exact mass
314.185509
XLogP
2.9011
TPSA
66.2100
HBA / HBD
7 / 0
Rotatable bonds
6
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 8060.00000000 nM
2 activity record(s) imported
InChIKey
LOVGAQIEXBOEEJ-UHFFFAOYSA-N
SMILES
COc1ccccc1CN=Nc1cc(N(C)C)nc(N(C)C)n1
Aliases
BDBM61198 (preferred) N6-[(2-methoxyphenyl)methylideneamino]-N2,N2,N4,N4-tetramethylpyrimidine-2,4,6-triamine (source_name) BDBM61198 (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:BDBM61198 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61198 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91897466 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1CN=Nc1cc(N(C)C)nc(N(C)C)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003227/BDB003227.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003227/BDB003227.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003227/BDB003227.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003227/BDB003227.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003227/BDB003227.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61198 IC50 8060 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61198 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1