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BDBM53105

E3L002984
Internal ID: BDB002984
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002984/BDB002984.sdf
Basic Properties
Compound ID
E3L002984
Internal ID
BDB002984
Molecular formula
C26H28N4O5
Molecular weight
476.533000
Exact mass
476.205970
XLogP
4.0020
TPSA
117.7200
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 70100.00000000 nM
2 activity record(s) imported
InChIKey
AAVOXWIZJYSGEP-XLNRJJMWSA-N
SMILES
Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN(C)C)cc1
Aliases
BDBM53105 (preferred) N-[(Z)-3-[3-(dimethylamino)propylamino]-1-[5-(2-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]-4-methylbenzamide (source_name) BDBM53105 (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:BDBM53105 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM53105 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2131982 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(C(=O)N/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)NCCCN(C)C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002984/BDB002984.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002984/BDB002984.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002984/BDB002984.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002984/BDB002984.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002984/BDB002984.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53105 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM53105 IC50 70100 nM Low DOI: 10.7270/Q2JS9NZB 1