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BDBM50078371

E3L045444
Internal ID: BDB045444
Activity data available Local docking-ready structure
Dock with Q13489
Structure
/e3_file/ligand_db/generated/BDB045444/BDB045444.sdf
Basic Properties
Compound ID
E3L045444
Internal ID
BDB045444
Molecular formula
C42H50N8O8
Molecular weight
794.910000
Exact mass
794.375161
XLogP
1.8054
TPSA
206.1100
HBA / HBD
10 / 5
Rotatable bonds
6
Heavy atoms / rings
58 / 9
Activity summary
IC50 unknown 366.00000000 nM
1 activity record(s) imported
InChIKey
XITPCGBUBFPITJ-WMENYLNASA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1Cc2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
Aliases
BDBM50078371 (preferred) BDBM50078371 (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:BDBM50078371 medium
; target=Baculoviral IAP repeat-containing protein 3
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50078371 Open - 10.1021/jm501892g PMID: 25695766
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]1Cc2ccc(cc2)OCc2cn(nn2)CCCOc2ccc(cc2)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045444/BDB045444.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045444/BDB045444.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045444/BDB045444.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045444/BDB045444.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045444/BDB045444.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM50078371 IC50 366 nM Moderate DOI: 10.1021/jm501892g
PMID: 25695766 		1