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BDBM237642

E3L011524
Internal ID: BDB011524
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011524/BDB011524.sdf
Basic Properties
Compound ID
E3L011524
Internal ID
BDB011524
Molecular formula
C25H24BrN3O5
Molecular weight
526.387000
Exact mass
525.089933
XLogP
3.3188
TPSA
107.9700
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 649.00000000 nM
2 activity record(s) imported
InChIKey
SUBSTMCCUIICSI-XOBRGWDASA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1COc2c(C(=O)O)cccc2N(Cc2ccc(Br)c3ccccc23)C1=O
Aliases
BDBM237642 (preferred) (3S)-5-[(4-bromonaphthalen-1-yl)methyl]-3-[[(2S)-2-(methylamino)propanoyl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepine-9-carboxylic acid (source_name) BDBM237642 (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:BDBM237642 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237642 Open - 10.7270/Q2X92968
PubChem CID73055134 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]1COc2c(C(=O)O)cccc2N(Cc2ccc(Br)c3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011524/BDB011524.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011524/BDB011524.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011524/BDB011524.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011524/BDB011524.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011524/BDB011524.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237642 IC50 649 nM Moderate DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237642 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1