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US9611224, Example 33

E3L013906
Internal ID: BDB013906
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013906/BDB013906.sdf
Basic Properties
Compound ID
E3L013906
Internal ID
BDB013906
Molecular formula
C27H32N6O3
Molecular weight
488.592000
Exact mass
488.253589
XLogP
2.2092
TPSA
132.5700
HBA / HBD
6 / 5
Rotatable bonds
7
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 454.00000000 nM
2 activity record(s) imported
InChIKey
ZRXGQVDJIIYRDL-AOMKIAJQSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(C(=N)NN)ccc23)C1=O
Aliases
BDBM314221 (preferred) US9611224, Example 33 (source_name) BDBM314221 (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:BDBM314221 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:BDBM314221 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314221 Open - 10.7270/Q2XS5XG8
PubChem CID72950486 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(C(=N)NN)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013906/BDB013906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013906/BDB013906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013906/BDB013906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013906/BDB013906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013906/BDB013906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM314221 IC50 454 nM Moderate DOI: 10.7270/Q2XS5XG8 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM314221 IC50 >54800 nM Low DOI: 10.7270/Q2XS5XG8 1