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BDBM83933

E3L003671
Internal ID: BDB003671
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003671/BDB003671.sdf
Basic Properties
Compound ID
E3L003671
Internal ID
BDB003671
Molecular formula
C26H24N4
Molecular weight
392.506000
Exact mass
392.200097
XLogP
6.3346
TPSA
48.1200
HBA / HBD
4 / 4
Rotatable bonds
0
Heavy atoms / rings
30 / 7
Activity summary
IC50 unknown 7060.00000000 nM
2 activity record(s) imported
InChIKey
NCQQPRUQJZARLC-UHFFFAOYSA-N
SMILES
c1cc2c3c(cccc3c1)NC1(CCC3(CC1)Nc1cccc4cccc(c14)N3)N2
Aliases
BDBM83933 (preferred) 1h,1''h,3h,3''h-Dispiro[perimidine-2,1'-cyclohexane-4',2''-perimidine] (source_name) BDBM83933 (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:BDBM83933 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83933 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID263463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1cc2c3c(cccc3c1)NC1(CCC3(CC1)Nc1cccc4cccc(c14)N3)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003671/BDB003671.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003671/BDB003671.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003671/BDB003671.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003671/BDB003671.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003671/BDB003671.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83933 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83933 IC50 7060 nM Low DOI: 10.7270/Q2JS9NZB 1