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US9611224, Example 28

E3L013902
Internal ID: BDB013902
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013902/BDB013902.sdf
Basic Properties
Compound ID
E3L013902
Internal ID
BDB013902
Molecular formula
C26H27N7O2
Molecular weight
469.549000
Exact mass
469.222623
XLogP
2.5920
TPSA
115.9000
HBA / HBD
6 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 6570.00000000 nM
2 activity record(s) imported
InChIKey
GISZCWNNRGUZAZ-AOMKIAJQSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3ccc(-c4nnn[nH]4)cc23)C1=O
Aliases
BDBM314216 (preferred) US9611224, Example 28 (source_name) BDBM314216 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM314216 medium
; target=Baculoviral IAP repeat-containing protein 3
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM314216 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314216 Open - 10.7270/Q2XS5XG8
PubChem CID72950321 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cccc3ccc(-c4nnn[nH]4)cc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013902/BDB013902.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013902/BDB013902.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013902/BDB013902.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013902/BDB013902.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013902/BDB013902.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM314216 IC50 6570 nM Low DOI: 10.7270/Q2XS5XG8 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM314216 IC50 >54800 nM Low DOI: 10.7270/Q2XS5XG8 1