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BDBM40322

E3L001991
Internal ID: BDB001991
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001991/BDB001991.sdf
Basic Properties
Compound ID
E3L001991
Internal ID
BDB001991
Molecular formula
C20H16N4O3
Molecular weight
360.373000
Exact mass
360.122240
XLogP
2.0113
TPSA
77.3200
HBA / HBD
6 / 0
Rotatable bonds
2
Heavy atoms / rings
27 / 5
Activity summary
IC50 unknown 4020.00000000 nM
2 activity record(s) imported
InChIKey
ZGIAVNDKPDSLIA-UHFFFAOYSA-N
SMILES
O=C1C(N2CCOCC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21
Aliases
BDBM40322 (preferred) 2-(Benzotriazol-1-yl)-3-morpholin-4-ylnaphthalene-1,4-dione (source_name) BDBM40322 (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:BDBM40322 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40322 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1405137 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1C(N2CCOCC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001991/BDB001991.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001991/BDB001991.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001991/BDB001991.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001991/BDB001991.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001991/BDB001991.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40322 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM40322 IC50 4020 nM Low DOI: 10.7270/Q2JS9NZB 1