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US9611224, Example 13

E3L013888
Internal ID: BDB013888
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013888/BDB013888.sdf
Basic Properties
Compound ID
E3L013888
Internal ID
BDB013888
Molecular formula
C27H28BrN3O3
Molecular weight
522.443000
Exact mass
521.131404
XLogP
4.3124
TPSA
84.6600
HBA / HBD
4 / 2
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 463.00000000 nM
2 activity record(s) imported
InChIKey
JIFFXYGVAOFBEN-DHLKQENFSA-N
SMILES
COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)C2CC2)CCc2ccccc21
Aliases
BDBM314201 (preferred) US9611224, Example 13 (source_name) BDBM314201 (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:BDBM314201 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:BDBM314201 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314201 Open - 10.7270/Q2XS5XG8
PubChem CID89932602 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@@H](N)C2CC2)CCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013888/BDB013888.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013888/BDB013888.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013888/BDB013888.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013888/BDB013888.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013888/BDB013888.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM314201 IC50 463 nM Moderate DOI: 10.7270/Q2XS5XG8 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM314201 IC50 >54800 nM Low DOI: 10.7270/Q2XS5XG8 1