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BDBM64784

E3L003255
Internal ID: BDB003255
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003255/BDB003255.sdf
Basic Properties
Compound ID
E3L003255
Internal ID
BDB003255
Molecular formula
C19H24N6O4
Molecular weight
400.439000
Exact mass
400.185903
XLogP
1.8449
TPSA
115.9000
HBA / HBD
10 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 7150.00000000 nM
2 activity record(s) imported
InChIKey
AMCMFWIDXWPRTG-UHFFFAOYSA-N
SMILES
Oc1ccc(CN=Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1
Aliases
BDBM64784 (preferred) (4E)-4-[[2-(2,6-dimorpholin-4-ylpyrimidin-4-yl)hydrazinyl]methylidene]-3-oxidanyl-cyclohexa-2,5-dien-1-one (source_name) BDBM64784 (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:BDBM64784 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM64784 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91429170 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Oc1ccc(CN=Nc2cc(N3CCOCC3)nc(N3CCOCC3)n2)c(O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003255/BDB003255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003255/BDB003255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003255/BDB003255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003255/BDB003255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003255/BDB003255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64784 IC50 7150 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64784 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1