< Back to small molecule database

BDBM43838

E3L002298
Internal ID: BDB002298
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002298/BDB002298.sdf
Basic Properties
Compound ID
E3L002298
Internal ID
BDB002298
Molecular formula
C25H24BrNO7
Molecular weight
530.371000
Exact mass
529.073614
XLogP
3.4539
TPSA
99.2100
HBA / HBD
8 / 0
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 22000.00000000 nM
2 activity record(s) imported
InChIKey
ZWILRIIIGUBNDA-UHFFFAOYSA-N
SMILES
COC(=O)CCC(=O)OC1(C)C(=O)C2=CN(C3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O
Aliases
BDBM43838 (preferred) O4-[5-bromanyl-2-cyclopropyl-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)isoquinolin-7-yl] O1-methyl butanedioate (source_name) BDBM43838 (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:BDBM43838 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43838 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16759689 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(C3CC3)C(c3ccc(OC)cc3)=CC2=C(Br)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002298/BDB002298.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002298/BDB002298.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002298/BDB002298.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002298/BDB002298.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002298/BDB002298.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM43838 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM43838 IC50 22000 nM Low DOI: 10.7270/Q2JS9NZB 1