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US10300074, Compd 18

E3L017391
Internal ID: BDB017391
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB017391/BDB017391.sdf
Basic Properties
Compound ID
E3L017391
Internal ID
BDB017391
Molecular formula
C28H35N5O5
Molecular weight
521.618000
Exact mass
521.263819
XLogP
2.0893
TPSA
119.1300
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
38 / 4
Activity summary
Ki unknown 37500.00000000 nM
4 activity record(s) imported
InChIKey
ILMZGDJBGWZLET-LMJNJGBBSA-N
SMILES
CC(=O)N(C)[C@@H](C)C(=O)N[C@H]1CCCN(C(C)=O)[C@H]2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O
Aliases
BDBM391823 (preferred) US10300074, Compd 18 (source_name) BDBM391823 (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:BDBM391823 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM391823 Open - 10.7270/Q25B04VG
PubChem CID90201960 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N(C)[C@@H](C)C(=O)N[C@H]1CCCN(C(C)=O)[C@H]2CCC(C(=O)Nc3cccc4ccccc34)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017391/BDB017391.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017391/BDB017391.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017391/BDB017391.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017391/BDB017391.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017391/BDB017391.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391823 Ki >50000 nM Low DOI: 10.7270/Q25B04VG 2 source records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391823 Ki 37500 nM Low DOI: 10.7270/Q25B04VG 2 source records