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BDBM34637

E3L001860
Internal ID: BDB001860
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001860/BDB001860.sdf
Basic Properties
Compound ID
E3L001860
Internal ID
BDB001860
Molecular formula
C19H21N3O2
Molecular weight
323.396000
Exact mass
323.163377
XLogP
2.7213
TPSA
59.6900
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 12200.00000000 nM
2 activity record(s) imported
InChIKey
HWFYFSNVLANFJX-UHFFFAOYSA-N
SMILES
COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1
Aliases
BDBM34637 (preferred) N-(4-methoxyphenyl)spiro[benzimidazole-2,1'-cyclohexan]-5-amine 1-oxide (source_name) BDBM34637 (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:BDBM34637 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM34637 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID791069 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(Nc2ccc3c(c2)=NC2(CCCCC2)[N+]=3[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001860/BDB001860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001860/BDB001860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001860/BDB001860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001860/BDB001860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001860/BDB001860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34637 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM34637 IC50 12200 nM Low DOI: 10.7270/Q2JS9NZB 1