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BDBM71037

E3L003373
Internal ID: BDB003373
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003373/BDB003373.sdf
Basic Properties
Compound ID
E3L003373
Internal ID
BDB003373
Molecular formula
C18H15NO5
Molecular weight
325.320000
Exact mass
325.095023
XLogP
1.8358
TPSA
76.8200
HBA / HBD
5 / 0
Rotatable bonds
1
Heavy atoms / rings
24 / 4
Activity summary
IC50 unknown 13900.00000000 nM
2 activity record(s) imported
InChIKey
OHDSQTULPMWOPD-UHFFFAOYSA-N
SMILES
Cc1oc2c(c1C(=O)N1CCOCC1)C(=O)c1ccccc1C2=O
Aliases
BDBM71037 (preferred) 2-Methyl-3-(morpholine-4-carbonyl)benzo[f]benzofuran-4,9-quinone (source_name) BDBM71037 (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:BDBM71037 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM71037 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1382504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc2c(c1C(=O)N1CCOCC1)C(=O)c1ccccc1C2=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003373/BDB003373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003373/BDB003373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003373/BDB003373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003373/BDB003373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003373/BDB003373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71037 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM71037 IC50 13900 nM Low DOI: 10.7270/Q2JS9NZB 1