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US10300074, Compd 17

E3L017390
Internal ID: BDB017390
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB017390/BDB017390.sdf
Basic Properties
Compound ID
E3L017390
Internal ID
BDB017390
Molecular formula
C24H31N5O3
Molecular weight
437.544000
Exact mass
437.242690
XLogP
1.5715
TPSA
102.5700
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
32 / 4
Activity summary
Ki < 25000.00000000 nM
2 activity record(s) imported
InChIKey
SGCOICSZDJXTOO-SGRCFUTNSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCCNC2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O
Aliases
BDBM391822 (preferred) US10300074, Compd 17 (source_name) BDBM391822 (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:BDBM391822 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM391822 Open - 10.7270/Q25B04VG
PubChem CID90201999 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]1CCCNC2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017390/BDB017390.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017390/BDB017390.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017390/BDB017390.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017390/BDB017390.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017390/BDB017390.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391822 Ki <25000 nM Uncertain DOI: 10.7270/Q25B04VG 2 source records