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BDBM83966

E3L003703
Internal ID: BDB003703
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003703/BDB003703.sdf
Basic Properties
Compound ID
E3L003703
Internal ID
BDB003703
Molecular formula
C23H24BrN3O4S
Molecular weight
518.433000
Exact mass
517.067089
XLogP
4.4098
TPSA
91.6500
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 45800.00000000 nM
2 activity record(s) imported
InChIKey
BDLWOGFBCAQGHD-UHFFFAOYSA-N
SMILES
O=C(NCC(c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1
Aliases
BDBM83966 (preferred) 3-[(4-bromophenyl)sulfamoyl]-N-[2-(2-furyl)-2-pyrrolidino-ethyl]benzamide (source_name) BDBM83966 (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:BDBM83966 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83966 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID24818041 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC(c1ccco1)N1CCCC1)c1cccc(S(=O)(=O)Nc2ccc(Br)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003703/BDB003703.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003703/BDB003703.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003703/BDB003703.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003703/BDB003703.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003703/BDB003703.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83966 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83966 IC50 45800 nM Low DOI: 10.7270/Q2JS9NZB 1