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BDBM33162

E3L001715
Internal ID: BDB001715
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001715/BDB001715.sdf
Basic Properties
Compound ID
E3L001715
Internal ID
BDB001715
Molecular formula
C17H18N4O8S
Molecular weight
438.418000
Exact mass
438.084535
XLogP
2.0164
TPSA
175.1600
HBA / HBD
10 / 3
Rotatable bonds
6
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 21400.00000000 nM
2 activity record(s) imported
InChIKey
APSAALPDGKNYKM-UHFFFAOYSA-N
SMILES
O=[N+]([O-])c1ccc(N=NCc2ccc(O)c(O)c2O)c(S(=O)(=O)N2CCOCC2)c1
Aliases
BDBM33162 (preferred) (4E)-4-[[2-(2-morpholin-4-ylsulfonyl-4-nitro-phenyl)hydrazinyl]methylidene]-2,3-bis(oxidanyl)cyclohexa-2,5-dien-1-one (source_name) BDBM33162 (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:BDBM33162 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33162 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID91896174 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=[N+]([O-])c1ccc(N=NCc2ccc(O)c(O)c2O)c(S(=O)(=O)N2CCOCC2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001715/BDB001715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001715/BDB001715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001715/BDB001715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001715/BDB001715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001715/BDB001715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33162 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33162 IC50 21400 nM Low DOI: 10.7270/Q2JS9NZB 1