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BDBM237649

E3L011531
Internal ID: BDB011531
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011531/BDB011531.sdf
Basic Properties
Compound ID
E3L011531
Internal ID
BDB011531
Molecular formula
C24H25FN4O4
Molecular weight
452.486000
Exact mass
452.185983
XLogP
1.6959
TPSA
92.6700
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 686.00000000 nM
2 activity record(s) imported
InChIKey
PMDXADUCFFKNBG-KSSFIOAISA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cc(=O)n(C)c3ccc(F)cc23)C1=O
Aliases
BDBM237649 (preferred) (S)-N-((S)-5-((6-Fluoro-1-methyl-2-oxo-1,2-dihydroquinolin-4-yl)methyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-2-(methylamino)propanamide (source_name) BDBM237649 (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:BDBM237649 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237649 Open - 10.7270/Q2X92968
PubChem CID73055430 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(Cc2cc(=O)n(C)c3ccc(F)cc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011531/BDB011531.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011531/BDB011531.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011531/BDB011531.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011531/BDB011531.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011531/BDB011531.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237649 IC50 686 nM Moderate DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237649 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1