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BDBM83904

E3L003642
Internal ID: BDB003642
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003642/BDB003642.sdf
Basic Properties
Compound ID
E3L003642
Internal ID
BDB003642
Molecular formula
C25H36N6O
Molecular weight
436.604000
Exact mass
436.295060
XLogP
4.5116
TPSA
73.3900
HBA / HBD
6 / 2
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 3590.00000000 nM
2 activity record(s) imported
InChIKey
ZYJGLONBENFYDK-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(C(=O)NNc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
Aliases
BDBM83904 (preferred) 4-tert-butyl-N'-[2,6-di(piperidin-1-yl)pyrimidin-4-yl]benzohydrazide (source_name) BDBM83904 (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:BDBM83904 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83904 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3121367 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(C(=O)NNc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003642/BDB003642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003642/BDB003642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003642/BDB003642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003642/BDB003642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003642/BDB003642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83904 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83904 IC50 3590 nM Low DOI: 10.7270/Q2JS9NZB 1