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US9611224, Example 55c

E3L014038
Internal ID: BDB014038
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB014038/BDB014038.sdf
Basic Properties
Compound ID
E3L014038
Internal ID
BDB014038
Molecular formula
C24H26N4O3
Molecular weight
418.497000
Exact mass
418.200491
XLogP
2.9137
TPSA
87.4700
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 7524.00000000 nM
2 activity record(s) imported
InChIKey
SECMTEIONZXCIJ-JXFKEZNVSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCc2ccccc2N(Cc2cc(-c3ccccc3)no2)C1=O
Aliases
BDBM314364 (preferred) US9611224, Example 55c (source_name) BDBM314364 (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:BDBM314364 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:BDBM314364 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314364 Open - 10.7270/Q2XS5XG8
PubChem CID118566152 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(Cc2cc(-c3ccccc3)no2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014038/BDB014038.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014038/BDB014038.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014038/BDB014038.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014038/BDB014038.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014038/BDB014038.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM314364 IC50 7524 nM Low DOI: 10.7270/Q2XS5XG8 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM314364 IC50 >54200 nM Low DOI: 10.7270/Q2XS5XG8 1