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(S)-Scoulerine

E3L003711
Internal ID: BDB003711
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003711/BDB003711.sdf
Basic Properties
Compound ID
E3L003711
Internal ID
BDB003711
Molecular formula
C19H21NO4
Molecular weight
327.380000
Exact mass
327.147058
XLogP
2.7705
TPSA
62.1600
HBA / HBD
5 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 16300.00000000 nM
2 activity record(s) imported
InChIKey
KNWVMRVOBAFFMH-HNNXBMFYSA-N
SMILES
COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2
Aliases
BDBM83974 (preferred) (S)-Scoulerine (source_name) BDBM83974 (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:BDBM83974 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83974 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID439654 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003711/BDB003711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003711/BDB003711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003711/BDB003711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003711/BDB003711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003711/BDB003711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83974 IC50 16300 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83974 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1