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BDBM52897

E3L002981
Internal ID: BDB002981
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002981/BDB002981.sdf
Basic Properties
Compound ID
E3L002981
Internal ID
BDB002981
Molecular formula
C28H32BrNO8
Molecular weight
590.467000
Exact mass
589.131129
XLogP
4.1066
TPSA
108.4400
HBA / HBD
9 / 0
Rotatable bonds
11
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 15400.00000000 nM
2 activity record(s) imported
InChIKey
GPGQWVVPGUBEHR-UHFFFAOYSA-N
SMILES
COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCCOC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
Aliases
BDBM52897 (preferred) O4-[5-bromanyl-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)-2-(3-propan-2-yloxypropyl)isoquinolin-7-yl] O1-methyl butanedioate (source_name) BDBM52897 (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:BDBM52897 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM52897 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16745760 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(CCCOC(C)C)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002981/BDB002981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002981/BDB002981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002981/BDB002981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002981/BDB002981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002981/BDB002981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM52897 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM52897 IC50 15400 nM Low DOI: 10.7270/Q2JS9NZB 1