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BDBM83342

E3L003611
Internal ID: BDB003611
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003611/BDB003611.sdf
Basic Properties
Compound ID
E3L003611
Internal ID
BDB003611
Molecular formula
C22H22BrN3O2
Molecular weight
440.341000
Exact mass
439.089539
XLogP
4.7132
TPSA
48.7200
HBA / HBD
4 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 37000.00000000 nM
2 activity record(s) imported
InChIKey
PXUMPNLLASGJTF-UHFFFAOYSA-N
SMILES
CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1
Aliases
BDBM83342 (preferred) 5-(4-bromophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide (source_name) BDBM83342 (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:BDBM83342 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83342 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1017506 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1CCN(c2ccc(NC(=O)c3ccc(-c4ccc(Br)cc4)o3)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003611/BDB003611.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003611/BDB003611.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003611/BDB003611.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003611/BDB003611.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003611/BDB003611.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83342 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83342 IC50 37000 nM Low DOI: 10.7270/Q2JS9NZB 1