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BDBM83935

E3L003673
Internal ID: BDB003673
Activity data available Local docking-ready structure
Dock with O14727
Structure
/e3_file/ligand_db/generated/BDB003673/BDB003673.sdf
Basic Properties
Compound ID
E3L003673
Internal ID
BDB003673
Molecular formula
C21H23NO6
Molecular weight
385.416000
Exact mass
385.152537
XLogP
1.9991
TPSA
89.9800
HBA / HBD
7 / 0
Rotatable bonds
7
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 39300.00000000 nM
2 activity record(s) imported
InChIKey
ZENLPJZFOKRYOQ-UHFFFAOYSA-N
SMILES
C=CCN1C=C2C(=O)C(C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1
Aliases
BDBM83935 (preferred) succinic acid O4-(2-allyl-3-cyclopropyl-6,8-diketo-7-methyl-7-isoquinolyl) ester O1-methyl ester (source_name) BDBM83935 (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:BDBM83935 medium
; target=Apoptotic protease-activating factor 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM83935 Open - 10.7270/Q2JS9NZB; 10.7270/Q2F18X8S
PubChem CID16745626 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=C2C=C1C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003673/BDB003673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003673/BDB003673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003673/BDB003673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003673/BDB003673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003673/BDB003673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83935 IC50 39300 nM Low DOI: 10.7270/Q2JS9NZB 1
Apoptotic protease-activating factor 1
O14727
E3 ligase component 		BindingDB:BDBM83935 IC50 >100000 nM Low DOI: 10.7270/Q2F18X8S 1