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BDBM237617

E3L011499
Internal ID: BDB011499
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011499/BDB011499.sdf
Basic Properties
Compound ID
E3L011499
Internal ID
BDB011499
Molecular formula
C21H25N3O4
Molecular weight
383.448000
Exact mass
383.184506
XLogP
1.7135
TPSA
79.9000
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 unknown 5121.00000000 nM
2 activity record(s) imported
InChIKey
PNPPXVPIZWKSJN-HOCLYGCPSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2ccccc2OC)C1=O
Aliases
BDBM237617 (preferred) (2S)-N-[(3S)-5-[(2-methoxyphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM237617 (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:BDBM237617 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237617 Open - 10.7270/Q2X92968
PubChem CID90060664 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]1COc2ccccc2N(Cc2ccccc2OC)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011499/BDB011499.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011499/BDB011499.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011499/BDB011499.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011499/BDB011499.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011499/BDB011499.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237617 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237617 IC50 5121 nM Low DOI: 10.7270/Q2X92968 1