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BDBM83940

E3L003678
Internal ID: BDB003678
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003678/BDB003678.sdf
Basic Properties
Compound ID
E3L003678
Internal ID
BDB003678
Molecular formula
C25H26BrNO8
Molecular weight
548.386000
Exact mass
547.084179
XLogP
2.9379
TPSA
108.4400
HBA / HBD
9 / 0
Rotatable bonds
9
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 11000.00000000 nM
2 activity record(s) imported
InChIKey
SCBSGIJTVYKBMG-UHFFFAOYSA-N
SMILES
COCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C(Br)=C2C=C1c1ccc(OC)cc1
Aliases
BDBM83940 (preferred) O4-[5-bromanyl-2-(2-methoxyethyl)-3-(4-methoxyphenyl)-7-methyl-6,8-bis(oxidanylidene)isoquinolin-7-yl] O1-methyl butanedioate (source_name) BDBM83940 (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:BDBM83940 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83940 Open - 10.7270/Q2JS9NZB; 10.7270/Q2SB447H
PubChem CID16759695 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCCN1C=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/BDB003678/BDB003678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003678/BDB003678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003678/BDB003678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003678/BDB003678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003678/BDB003678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83940 IC50 11000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83940 EC50 >100000 nM Low DOI: 10.7270/Q2SB447H 1