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US10398702, Example B

E3L017504
Internal ID: BDB017504
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB017504/BDB017504.sdf
Basic Properties
Compound ID
E3L017504
Internal ID
BDB017504
Molecular formula
C30H39FN4O4
Molecular weight
538.664000
Exact mass
538.295534
XLogP
2.4884
TPSA
85.3500
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 68.00000000 nM
4 activity record(s) imported
InChIKey
AEKQSNLWAKMPDL-NITIVINISA-N
SMILES
C[C@@H]1CN(CC(=O)N2C[C@@](C)(C(=O)O)c3ccc(Cc4ccc(F)cc4)cc32)[C@@H](CN2CCOC[C@H]2C)CN1
Aliases
BDBM412185 (preferred) US10398702, Example B (source_name) BDBM412185 (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:BDBM412185 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:BDBM412185 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM412185 Open - 10.7270/Q2VH5R67
PubChem CID132116188 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H]1CN(CC(=O)N2C[C@@](C)(C(=O)O)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/BDB017504/BDB017504.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017504/BDB017504.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017504/BDB017504.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017504/BDB017504.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017504/BDB017504.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM412185 IC50 39300 nM Low DOI: 10.7270/Q2VH5R67 1
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM412185 IC50 218 nM Moderate DOI: 10.7270/Q2VH5R67 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM412185 IC50 68 nM High DOI: 10.7270/Q2VH5R67 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM412185 IC50 >54200 nM Low DOI: 10.7270/Q2VH5R67 1