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BDBM237665

E3L011547
Internal ID: BDB011547
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011547/BDB011547.sdf
Basic Properties
Compound ID
E3L011547
Internal ID
BDB011547
Molecular formula
C32H31BrN6O4
Molecular weight
643.542000
Exact mass
642.159016
XLogP
4.2272
TPSA
121.5100
HBA / HBD
7 / 2
Rotatable bonds
6
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 67.00000000 nM
2 activity record(s) imported
InChIKey
WLCBYDQXWPRQBT-AFJIDDCJSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(Cc2cccc3c2cnn3-c2ccccc2C#N)c2ccc(Br)cc2OC12CCOCC2
Aliases
BDBM237665 (preferred) (2S)-N-[(3S)-8-bromo-5-[[1-(2-cyanophenyl)indazol-4-yl]methyl]-4-oxospiro[3H-1,5-benzoxazepine-2,4'-oxane]-3-yl]-2-(methylamino)propanamide (source_name) BDBM237665 (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:BDBM237665 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237665 Open - 10.7270/Q2X92968
PubChem CID90060676 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(Cc2cccc3c2cnn3-c2ccccc2C#N)c2ccc(Br)cc2OC12CCOCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011547/BDB011547.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011547/BDB011547.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011547/BDB011547.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011547/BDB011547.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011547/BDB011547.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237665 IC50 67 nM High DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237665 IC50 13100 nM Low DOI: 10.7270/Q2X92968 1