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BDBM84000

E3L003737
Internal ID: BDB003737
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003737/BDB003737.sdf
Basic Properties
Compound ID
E3L003737
Internal ID
BDB003737
Molecular formula
C18H20N4O4S
Molecular weight
388.449000
Exact mass
388.120526
XLogP
2.2324
TPSA
134.7000
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
27 / 2
Activity summary
EC50 unknown 6280.00000000 nM
2 activity record(s) imported
InChIKey
FCDXQRHOPSVUED-UHFFFAOYSA-N
SMILES
CCOc1ccc(C(=O)CC=Nc2ccc(S(=O)(=O)NC(=N)N)cc2)cc1
Aliases
BDBM84000 (preferred) 2-[4-[[(E)-3-(4-ethoxyphenyl)-3-oxidanylidene-prop-1-enyl]amino]phenyl]sulfonylguanidine (source_name) BDBM84000 (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:BDBM84000 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM84000 Open - 10.7270/Q29C6VXX; 10.7270/Q2SB447H
PubChem CID40836482 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOc1ccc(C(=O)CC=Nc2ccc(S(=O)(=O)NC(=N)N)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003737/BDB003737.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003737/BDB003737.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003737/BDB003737.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003737/BDB003737.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003737/BDB003737.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84000 EC50 6280 nM Low DOI: 10.7270/Q29C6VXX 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM84000 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1