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BDBM52886

E3L002980
Internal ID: BDB002980
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB002980/BDB002980.sdf
Basic Properties
Compound ID
E3L002980
Internal ID
BDB002980
Molecular formula
C25H24BrNO7
Molecular weight
530.371000
Exact mass
529.073614
XLogP
3.4775
TPSA
99.2100
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 32600.00000000 nM
2 activity record(s) imported
InChIKey
LETGZFJZWCNQCK-UHFFFAOYSA-N
SMILES
C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1
Aliases
BDBM52886 (preferred) O4-[5-bromanyl-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)-2-prop-2-enyl-isoquinolin-7-yl] O1-methyl butanedioate (source_name) BDBM52886 (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:BDBM52886 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM52886 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16745648 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002980/BDB002980.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002980/BDB002980.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002980/BDB002980.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002980/BDB002980.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002980/BDB002980.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM52886 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM52886 IC50 32600 nM Low DOI: 10.7270/Q2JS9NZB 1