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BDBM55755

E3L003006
Internal ID: BDB003006
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003006/BDB003006.sdf
Basic Properties
Compound ID
E3L003006
Internal ID
BDB003006
Molecular formula
C19H23N7O5
Molecular weight
429.437000
Exact mass
429.176067
XLogP
0.8149
TPSA
134.9900
HBA / HBD
10 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 13600.00000000 nM
2 activity record(s) imported
InChIKey
MPNPNWNKSXTRFL-UHFFFAOYSA-N
SMILES
O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1
Aliases
BDBM55755 (preferred) N'-[2,6-Bis(morpholin-4-YL)pyrimidin-4-YL]-4-nitrobenzohydrazide (source_name) BDBM55755 (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:BDBM55755 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM55755 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID3121368 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003006/BDB003006.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003006/BDB003006.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003006/BDB003006.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003006/BDB003006.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003006/BDB003006.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM55755 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM55755 IC50 13600 nM Low DOI: 10.7270/Q2JS9NZB 1