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US9611224, Example 52b

E3L014022
Internal ID: BDB014022
Activity data available Local docking-ready structure
Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB014022/BDB014022.sdf
Basic Properties
Compound ID
E3L014022
Internal ID
BDB014022
Molecular formula
C30H36N4O6S
Molecular weight
580.707000
Exact mass
580.235556
XLogP
2.8901
TPSA
133.9100
HBA / HBD
7 / 3
Rotatable bonds
10
Heavy atoms / rings
41 / 4
Activity summary
IC50 unknown 39.00000000 nM
2 activity record(s) imported
InChIKey
REQYCTGDIZBDQC-DFBJGRDBSA-N
SMILES
CCCS(=O)(=O)NC(=O)c1cccc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)CCc4ccccc43)c(OC)ccc12
Aliases
BDBM314348 (preferred) US9611224, Example 52b (source_name) BDBM314348 (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:BDBM314348 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:BDBM314348 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM314348 Open - 10.7270/Q2XS5XG8
PubChem CID89923563 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCS(=O)(=O)NC(=O)c1cccc2c(CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)CCc4ccccc43)c(OC)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014022/BDB014022.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014022/BDB014022.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014022/BDB014022.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014022/BDB014022.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014022/BDB014022.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM314348 IC50 39 nM High DOI: 10.7270/Q2XS5XG8 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM314348 IC50 >54800 nM Low DOI: 10.7270/Q2XS5XG8 1