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US9611224, Example 67

E3L013938
Internal ID: BDB013938
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB013938/BDB013938.sdf
Basic Properties
Compound ID
E3L013938
Internal ID
BDB013938
Molecular formula
C29H32BrN3O3
Molecular weight
550.497000
Exact mass
549.162704
XLogP
4.9632
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 223.00000000 nM
2 activity record(s) imported
InChIKey
OFBHJRQJHVENGC-BVZFJXPGSA-N
SMILES
COc1ccc2cc(Br)ccc2c1CN1C(=O)[C@@H](NC(=O)[C@H](C)NCC2CC2)CCc2ccccc21
Aliases
BDBM314254 (preferred) US9611224, Example 67 (source_name) BDBM314254 (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:BDBM314254 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:BDBM314254 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314254 Open - 10.7270/Q2XS5XG8
PubChem CID72949989 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](C)NCC2CC2)CCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB013938/BDB013938.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB013938/BDB013938.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB013938/BDB013938.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB013938/BDB013938.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB013938/BDB013938.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM314254 IC50 223 nM Moderate DOI: 10.7270/Q2XS5XG8 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM314254 IC50 >54800 nM Low DOI: 10.7270/Q2XS5XG8 1