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BDBM83936

E3L003674
Internal ID: BDB003674
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003674/BDB003674.sdf
Basic Properties
Compound ID
E3L003674
Internal ID
BDB003674
Molecular formula
C21H25NO7
Molecular weight
403.431000
Exact mass
403.163102
XLogP
1.4595
TPSA
99.2100
HBA / HBD
8 / 0
Rotatable bonds
8
Heavy atoms / rings
29 / 3
Activity summary
IC50 unknown 37000.00000000 nM
2 activity record(s) imported
InChIKey
FFURLHLPJRTSAW-UHFFFAOYSA-N
SMILES
COCCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1
Aliases
BDBM83936 (preferred) O4-[3-cyclopropyl-2-(2-methoxyethyl)-7-methyl-6,8-bis(oxidanylidene)isoquinolin-7-yl] O1-methyl butanedioate (source_name) BDBM83936 (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:BDBM83936 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83936 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16745627 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=C2C=C1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003674/BDB003674.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003674/BDB003674.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003674/BDB003674.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003674/BDB003674.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003674/BDB003674.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83936 IC50 37000 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83936 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1