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US10300074, Compd 44

E3L017411
Internal ID: BDB017411
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q96CA5
Structure
/e3_file/ligand_db/generated/BDB017411/BDB017411.sdf
Basic Properties
Compound ID
E3L017411
Internal ID
BDB017411
Molecular formula
C30H38N4O5
Molecular weight
534.657000
Exact mass
534.284220
XLogP
2.6086
TPSA
131.0000
HBA / HBD
6 / 5
Rotatable bonds
5
Heavy atoms / rings
39 / 5
Activity summary
Ki < 25000.00000000 nM
3 activity record(s) imported
InChIKey
RQJNKFQYBQNZKM-VNTVSQQUSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1Cc2cc(O)c(O)cc2[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O
Aliases
BDBM391849 (preferred) US10300074, Compd 44 (source_name) BDBM391849 (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:BDBM391849 medium
; target=E3 ubiquitin-protein ligase XIAP
Q96CA5 BIRC7;KIAP;LIVIN;MLIAP;RNF50;UNQ5800/PRO19607/PRO21344
Baculoviral IAP repeat-containing protein 7		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM391849 medium
; target=Baculoviral IAP repeat-containing protein 7
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM391849 Open - 10.7270/Q25B04VG
PubChem CID118467941 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN[C@@H](C)C(=O)N[C@H]1Cc2cc(O)c(O)cc2[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017411/BDB017411.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017411/BDB017411.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017411/BDB017411.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017411/BDB017411.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017411/BDB017411.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 7
Q96CA5
E3 ligase component 		BindingDB:BDBM391849 Ki <25000 nM Uncertain DOI: 10.7270/Q25B04VG 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391849 Ki <25000 nM Uncertain DOI: 10.7270/Q25B04VG 2 source records