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US9611224, Example 53

E3L013926
Internal ID: BDB013926
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013926/BDB013926.sdf
Basic Properties
Compound ID
E3L013926
Internal ID
BDB013926
Molecular formula
C27H28N4O3
Molecular weight
456.546000
Exact mass
456.216141
XLogP
3.2922
TPSA
94.4600
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 171.00000000 nM
2 activity record(s) imported
InChIKey
WWCNAEFMHSBUOL-SBUREZEXSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3c(C#N)cccc23)C1=O
Aliases
BDBM314241 (preferred) US9611224, Example 53 (source_name) BDBM314241 (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:BDBM314241 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:BDBM314241 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314241 Open - 10.7270/Q2XS5XG8
PubChem CID72949646 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(Cc2c(OC)ccc3c(C#N)cccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013926/BDB013926.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013926/BDB013926.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013926/BDB013926.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013926/BDB013926.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013926/BDB013926.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM314241 IC50 171 nM Moderate DOI: 10.7270/Q2XS5XG8 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM314241 IC50 >54800 nM Low DOI: 10.7270/Q2XS5XG8 1