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BDBM237627

E3L011509
Internal ID: BDB011509
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011509/BDB011509.sdf
Basic Properties
Compound ID
E3L011509
Internal ID
BDB011509
Molecular formula
C27H30BrN3O4
Molecular weight
540.458000
Exact mass
539.141969
XLogP
4.3261
TPSA
79.9000
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 54.00000000 nM
2 activity record(s) imported
InChIKey
XYXKAUGBKYDYDB-TZPNTHKFSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccc(C)cc2O[C@H]1C
Aliases
BDBM237627 (preferred) (2S)-N-[(2S,3S)-5-[(6-bromo-2-methoxynaphthalen-1-yl)methyl]-2,8-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide (source_name) BDBM237627 (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:BDBM237627 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237627 Open - 10.7270/Q2X92968
PubChem CID73054024 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]1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccc(C)cc2O[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011509/BDB011509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011509/BDB011509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011509/BDB011509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011509/BDB011509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011509/BDB011509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237627 IC50 54 nM High DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237627 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1