< Back to small molecule database

BDBM50441345

E3L056318
Internal ID: BDB056318
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB056318/BDB056318.sdf
Basic Properties
Compound ID
E3L056318
Internal ID
BDB056318
Molecular formula
C27H30BrN3O3
Molecular weight
524.459000
Exact mass
523.147054
XLogP
4.5731
TPSA
70.6700
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
RYPWTORYCDZTOJ-GOTSBHOMSA-N
SMILES
CC[C@H](NC)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Aliases
BDBM50441345 (preferred) (2S)-N-[(3S)-1-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-2-(methylamino)butanamide (source_name) BDBM50441345 (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:BDBM50441345 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50441345 Open - 10.1021/jm400731m PMID: 24083782
PubChem CID72712565 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC)C(=O)N[C@H]1CCc2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056318/BDB056318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056318/BDB056318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056318/BDB056318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056318/BDB056318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056318/BDB056318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441345 IC50 31600 nM Low DOI: 10.1021/jm400731m
PMID: 24083782 		1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50441345 IC50 44 nM High DOI: 10.1021/jm400731m
PMID: 24083782 		1