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BDBM33075

E3L001708
Internal ID: BDB001708
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB001708/BDB001708.sdf
Basic Properties
Compound ID
E3L001708
Internal ID
BDB001708
Molecular formula
C24H14F3N3O3
Molecular weight
449.388000
Exact mass
449.098726
XLogP
6.4209
TPSA
81.1600
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 43900.00000000 nM
2 activity record(s) imported
InChIKey
UMGISNJCVZPSLJ-UHFFFAOYSA-N
SMILES
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1
Aliases
BDBM33075 (preferred) 2,3-bis(furan-2-yl)-N-[3-(trifluoromethyl)phenyl]quinoxaline-6-carboxamide (source_name) BDBM33075 (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:BDBM33075 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM33075 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID1331611 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001708/BDB001708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001708/BDB001708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001708/BDB001708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001708/BDB001708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001708/BDB001708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33075 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM33075 IC50 43900 nM Low DOI: 10.7270/Q2JS9NZB 1