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BDBM32064

E3L001552
Internal ID: BDB001552
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001552/BDB001552.sdf
Basic Properties
Compound ID
E3L001552
Internal ID
BDB001552
Molecular formula
C19H13FN2O3
Molecular weight
336.322000
Exact mass
336.091020
XLogP
3.1544
TPSA
65.1000
HBA / HBD
4 / 0
Rotatable bonds
1
Heavy atoms / rings
25 / 4
Activity summary
IC50 unknown 11600.00000000 nM
2 activity record(s) imported
InChIKey
OJGFIJSOTGXACX-UHFFFAOYSA-N
SMILES
Cc1c(-c2nn(C)c(=O)c3ccccc23)oc2ccc(F)cc2c1=O
Aliases
BDBM32064 (preferred) 4-(6-Fluoro-3-methyl-4-oxo-1-benzopyran-2-yl)-2-methyl-1-phthalazinone (source_name) BDBM32064 (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:BDBM32064 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM32064 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2098006 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(-c2nn(C)c(=O)c3ccccc23)oc2ccc(F)cc2c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001552/BDB001552.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001552/BDB001552.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001552/BDB001552.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001552/BDB001552.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001552/BDB001552.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM32064 IC50 11600 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM32064 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1