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BDBM48732

E3L002919
Internal ID: BDB002919
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002919/BDB002919.sdf
Basic Properties
Compound ID
E3L002919
Internal ID
BDB002919
Molecular formula
C22N2O+
Molecular weight
308.255000
Exact mass
308.000514
XLogP
1.0964
TPSA
34.4100
HBA / HBD
3 / 0
Rotatable bonds
16
Heavy atoms / rings
25 / 1
Activity summary
IC50 unknown 29300.00000000 nM
2 activity record(s) imported
InChIKey
RXAMACVYXHTIAQ-UHFFFAOYSA-N
SMILES
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]N1[C]=[C]C(=[C][N+]=O)[C]=[C]1
Aliases
BDBM48732 (preferred) BDBM48732 (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:BDBM48732 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48732 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]N1[C]=[C]C(=[C][N+]=O)[C]=[C]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002919/BDB002919.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002919/BDB002919.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002919/BDB002919.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002919/BDB002919.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002919/BDB002919.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48732 IC50 29300 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM48732 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1