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US9611224, Example 4

E3L013879
Internal ID: BDB013879
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013879/BDB013879.sdf
Basic Properties
Compound ID
E3L013879
Internal ID
BDB013879
Molecular formula
C27H32N4O4
Molecular weight
476.577000
Exact mass
476.242356
XLogP
2.5681
TPSA
103.7900
HBA / HBD
6 / 3
Rotatable bonds
9
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 60.00000000 nM
2 activity record(s) imported
InChIKey
XSUVNNOWKNXAPA-GMAHTHKFSA-N
SMILES
CC[C@H](NCCO)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)cnc3ccccc23)C1=O
Aliases
BDBM314191 (preferred) US9611224, Example 4 (source_name) BDBM314191 (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:BDBM314191 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:BDBM314191 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314191 Open - 10.7270/Q2XS5XG8
PubChem CID89923181 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NCCO)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)cnc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013879/BDB013879.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013879/BDB013879.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013879/BDB013879.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013879/BDB013879.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013879/BDB013879.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM314191 IC50 60 nM High DOI: 10.7270/Q2XS5XG8 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM314191 IC50 >54800 nM Low DOI: 10.7270/Q2XS5XG8 1