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BDBM83949

E3L003687
Internal ID: BDB003687
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003687/BDB003687.sdf
Basic Properties
Compound ID
E3L003687
Internal ID
BDB003687
Molecular formula
C21H20F2N2O
Molecular weight
354.400000
Exact mass
354.154370
XLogP
4.4673
TPSA
36.1000
HBA / HBD
2 / 1
Rotatable bonds
5
Heavy atoms / rings
26 / 4
Activity summary
IC50 unknown 7900.00000000 nM
2 activity record(s) imported
InChIKey
VBWVJJZYUPVDPN-UHFFFAOYSA-N
SMILES
O=C(CCCN1CCc2[nH]c3ccc(F)cc3c2C1)c1ccc(F)cc1
Aliases
BDBM83949 (preferred) 1-(4-Fluorophenyl)-4-(8-fluoro-1,3,4,5-tetrahydro-2h-pyrido[4,3-b]indol-2-yl)butan-1-one (source_name) BDBM83949 (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:BDBM83949 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83949 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID35836 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CCCN1CCc2[nH]c3ccc(F)cc3c2C1)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003687/BDB003687.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003687/BDB003687.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003687/BDB003687.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003687/BDB003687.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003687/BDB003687.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83949 IC50 7900 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83949 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1