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BDBM71487

E3L003405
Internal ID: BDB003405
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003405/BDB003405.sdf
Basic Properties
Compound ID
E3L003405
Internal ID
BDB003405
Molecular formula
C23H26N2O5
Molecular weight
410.470000
Exact mass
410.184172
XLogP
4.1028
TPSA
82.8200
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 26100.00000000 nM
2 activity record(s) imported
InChIKey
LXHCRNLYOQJFHB-UHFFFAOYSA-N
SMILES
COc1ccc(OCc2cc(C(=O)NC3CCOC(C)(C)C3)no2)c2ccccc12
Aliases
BDBM71487 (preferred) N-(2,2-dimethyl-4-oxanyl)-5-[(4-methoxy-1-naphthalenyl)oxymethyl]-3-isoxazolecarboxamide (source_name) BDBM71487 (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:BDBM71487 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71487 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID24817510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OCc2cc(C(=O)NC3CCOC(C)(C)C3)no2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003405/BDB003405.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003405/BDB003405.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003405/BDB003405.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003405/BDB003405.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003405/BDB003405.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71487 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71487 IC50 26100 nM Low DOI: 10.7270/Q2JS9NZB 1