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BDBM314219

E3L013904
Internal ID: BDB013904
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013904/BDB013904.sdf
Basic Properties
Compound ID
E3L013904
Internal ID
BDB013904
Molecular formula
C28H29N5O5
Molecular weight
515.570000
Exact mass
515.216869
XLogP
2.7638
TPSA
129.5600
HBA / HBD
7 / 3
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 56.00000000 nM
2 activity record(s) imported
InChIKey
DADRFTJNWMVGRT-AOMKIAJQSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(-c4noc(=O)[nH]4)ccc23)C1=O
Aliases
BDBM314219 (preferred) (2S)-N-[(3S)-1-[[2-methoxy-6-(5-oxo-4H-1,2,4-oxadiazol-3-yl)naphthalen-1-yl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM314219 (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:BDBM314219 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:BDBM314219 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314219 Open - 10.7270/Q2XS5XG8
PubChem CID136274875 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)ccc3cc(-c4noc(=O)[nH]4)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013904/BDB013904.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013904/BDB013904.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013904/BDB013904.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013904/BDB013904.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013904/BDB013904.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM314219 IC50 56 nM High DOI: 10.7270/Q2XS5XG8 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM314219 IC50 45025 nM Low DOI: 10.7270/Q2XS5XG8 1