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US10398702, Example D

E3L017506
Internal ID: BDB017506
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB017506/BDB017506.sdf
Basic Properties
Compound ID
E3L017506
Internal ID
BDB017506
Molecular formula
C37H44FN5O5
Molecular weight
657.787000
Exact mass
657.332648
XLogP
3.7407
TPSA
114.4500
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
48 / 6
Activity summary
IC50 unknown 32.00000000 nM
4 activity record(s) imported
InChIKey
GQRITZNZNCQQRA-IYLLWGTOSA-N
SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)Nc3ccc(C(=O)O)cc3)c3ccc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1
Aliases
BDBM412187 (preferred) US10398702, Example D (source_name) BDBM412187 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM412187 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM412187 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM412187 Open - 10.7270/Q2VH5R67
PubChem CID132115523 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)Nc3ccc(C(=O)O)cc3)c3ccc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017506/BDB017506.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017506/BDB017506.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017506/BDB017506.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017506/BDB017506.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017506/BDB017506.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM412187 IC50 54 nM High DOI: 10.7270/Q2VH5R67 1
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM412187 IC50 47600 nM Low DOI: 10.7270/Q2VH5R67 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM412187 IC50 42700 nM Low DOI: 10.7270/Q2VH5R67 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM412187 IC50 32 nM High DOI: 10.7270/Q2VH5R67 1