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BDBM61754

E3L003245
Internal ID: BDB003245
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003245/BDB003245.sdf
Basic Properties
Compound ID
E3L003245
Internal ID
BDB003245
Molecular formula
C14H14BrNO4S
Molecular weight
372.240000
Exact mass
370.982691
XLogP
2.5223
TPSA
76.3800
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
21 / 2
Activity summary
EC50 unknown 23400.00000000 nM
2 activity record(s) imported
InChIKey
SYXJJFGYUDWBDT-UHFFFAOYSA-N
SMILES
O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1ccco1
Aliases
BDBM61754 (preferred) 3-(4-bromophenyl)sulfonyl-N-(furan-2-ylmethyl)propanamide (source_name) BDBM61754 (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:BDBM61754 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61754 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID4253422 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003245/BDB003245.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003245/BDB003245.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003245/BDB003245.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003245/BDB003245.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003245/BDB003245.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61754 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM61754 EC50 23400 nM Low DOI: 10.7270/Q29C6VXX 1