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BDBM50441355

E3L056328
Internal ID: BDB056328
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056328/BDB056328.sdf
Basic Properties
Compound ID
E3L056328
Internal ID
BDB056328
Molecular formula
C14H19N3O2
Molecular weight
261.325000
Exact mass
261.147727
XLogP
0.2056
TPSA
75.4300
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 14400.00000000 nM
2 activity record(s) imported
InChIKey
RGGHCAOKUXLARQ-CABZTGNLSA-N
SMILES
C[C@H](N)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21
Aliases
BDBM50441355 (preferred) (S)-2-Amino-N-((S)-3-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[D]azepin-1-YL)propanamide (source_name) BDBM50441355 (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:BDBM50441355 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50441355 Open - 10.1021/jm400731m PMID: 24083782
PubChem CID44178407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](N)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056328/BDB056328.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056328/BDB056328.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056328/BDB056328.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056328/BDB056328.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056328/BDB056328.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441355 IC50 14400 nM Low DOI: 10.1021/jm400731m
PMID: 24083782 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441355 IC50 >54200 nM Low DOI: 10.1021/jm400731m
PMID: 24083782 		1