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BDBM64792

E3L003260
Internal ID: BDB003260
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003260/BDB003260.sdf
Basic Properties
Compound ID
E3L003260
Internal ID
BDB003260
Molecular formula
C22H27NO7
Molecular weight
417.458000
Exact mass
417.178752
XLogP
1.5856
TPSA
110.2100
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 19400.00000000 nM
2 activity record(s) imported
InChIKey
XXIWCJHYACCRFZ-UHFFFAOYSA-N
SMILES
COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCCCO)C=C2C1=O
Aliases
BDBM64792 (preferred) O4-[3-cyclopropyl-7-methyl-2-(4-oxidanylbutyl)-6,8-bis(oxidanylidene)isoquinolin-7-yl] O1-methyl butanedioate (source_name) BDBM64792 (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:BDBM64792 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM64792 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16745608 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)C=C2C=C(C3CC3)N(CCCCO)C=C2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003260/BDB003260.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003260/BDB003260.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003260/BDB003260.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003260/BDB003260.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003260/BDB003260.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64792 IC50 19400 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM64792 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1