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US10300074, Compd 22

E3L017393
Internal ID: BDB017393
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB017393/BDB017393.sdf
Basic Properties
Compound ID
E3L017393
Internal ID
BDB017393
Molecular formula
C21H26N4O4
Molecular weight
398.463000
Exact mass
398.195405
XLogP
1.1116
TPSA
92.6700
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
Ki unknown 37500.00000000 nM
4 activity record(s) imported
InChIKey
MVTULAMVOISCBR-FDGRXGLPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CCO[C@H]2CCC(C(=O)n3ccc4ccccc43)N2C1=O
Aliases
BDBM391827 (preferred) US10300074, Compd 22 (source_name) BDBM391827 (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:BDBM391827 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM391827 Open - 10.7270/Q25B04VG
PubChem CID130222442 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]1CCO[C@H]2CCC(C(=O)n3ccc4ccccc43)N2C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB017393/BDB017393.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB017393/BDB017393.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB017393/BDB017393.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB017393/BDB017393.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB017393/BDB017393.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391827 Ki >50000 nM Low DOI: 10.7270/Q25B04VG 2 source records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM391827 Ki 37500 nM Low DOI: 10.7270/Q25B04VG 2 source records