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GNF-Pf-4576

E3L002113
Internal ID: BDB002113
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002113/BDB002113.sdf
Basic Properties
Compound ID
E3L002113
Internal ID
BDB002113
Molecular formula
C22H22N2O2
Molecular weight
346.430000
Exact mass
346.168128
XLogP
4.1836
TPSA
49.4100
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 4880.00000000 nM
2 activity record(s) imported
InChIKey
SRBBCQOOXRLZOZ-UHFFFAOYSA-N
SMILES
Cc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
Aliases
BDBM42213 (preferred) GNF-Pf-4576 (source_name) BDBM42213 (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:BDBM42213 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM42213 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2833933 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002113/BDB002113.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002113/BDB002113.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002113/BDB002113.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002113/BDB002113.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002113/BDB002113.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42213 IC50 4880 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM42213 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1