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BDBM83907

E3L003645
Internal ID: BDB003645
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003645/BDB003645.sdf
Basic Properties
Compound ID
E3L003645
Internal ID
BDB003645
Molecular formula
C17H19NO2
Molecular weight
269.344000
Exact mass
269.141579
XLogP
3.4260
TPSA
37.3800
HBA / HBD
2 / 0
Rotatable bonds
0
Heavy atoms / rings
20 / 4
Activity summary
IC50 unknown 24400.00000000 nM
2 activity record(s) imported
InChIKey
MFSLIBUEKHTVDK-UHFFFAOYSA-N
SMILES
CC1CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32
Aliases
BDBM83907 (preferred) 6'-Methyl-5',6'-dihydrospiro[cyclohexane-1,4'-pyrrolo[3,2,1-ij]quinoline]-1',2'-dione (source_name) BDBM83907 (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:BDBM83907 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83907 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID2968636 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1CC2(CCCCC2)N2C(=O)C(=O)c3cccc1c32 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003645/BDB003645.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003645/BDB003645.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003645/BDB003645.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003645/BDB003645.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003645/BDB003645.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83907 IC50 24400 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83907 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1