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BDBM237654

E3L011536
Internal ID: BDB011536
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011536/BDB011536.sdf
Basic Properties
Compound ID
E3L011536
Internal ID
BDB011536
Molecular formula
C30H28N6O4
Molecular weight
536.592000
Exact mass
536.217203
XLogP
2.6845
TPSA
121.5100
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 7389.00000000 nM
2 activity record(s) imported
InChIKey
PGJMPWDEKYBAAZ-CYFREDJKSA-N
SMILES
C[C@H](NC1COC1)C(=O)N[C@H]1COc2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
Aliases
BDBM237654 (preferred) (2S)-N-[(3S)-5-[[1-(2-cyanophenyl)indazol-3-yl]methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(oxetan-3-ylamino)propanamide (source_name) BDBM237654 (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:BDBM237654 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237654 Open - 10.7270/Q2X92968
PubChem CID73055732 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H](NC1COC1)C(=O)N[C@H]1COc2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011536/BDB011536.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011536/BDB011536.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011536/BDB011536.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011536/BDB011536.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011536/BDB011536.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237654 IC50 7389 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237654 IC50 >54800 nM Low DOI: 10.7270/Q2X92968 1