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BDBM83918

E3L003656
Internal ID: BDB003656
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003656/BDB003656.sdf
Basic Properties
Compound ID
E3L003656
Internal ID
BDB003656
Molecular formula
C22H30N6O2
Molecular weight
410.522000
Exact mass
410.243024
XLogP
3.5571
TPSA
75.4400
HBA / HBD
8 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 19100.00000000 nM
2 activity record(s) imported
InChIKey
IBGSISOOCZHDOO-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(CN=Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
Aliases
BDBM83918 (preferred) (2,6-Dimorpholinopyrimidin-4-yl)-[(4-isopropylbenzylidene)amino]amine (source_name) BDBM83918 (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:BDBM83918 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83918 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91898865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(CN=Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003656/BDB003656.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003656/BDB003656.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003656/BDB003656.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003656/BDB003656.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003656/BDB003656.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83918 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83918 IC50 19100 nM Low DOI: 10.7270/Q2JS9NZB 1