< Back to small molecule database

BDBM242580

E3L011744
Internal ID: BDB011744
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011744/BDB011744.sdf
Basic Properties
Compound ID
E3L011744
Internal ID
BDB011744
Molecular formula
C26H34N4O4
Molecular weight
466.582000
Exact mass
466.258006
XLogP
2.7138
TPSA
90.9800
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 3165.00000000 nM
2 activity record(s) imported
InChIKey
HUSFXTPAUXUGAL-ICSRJNTNSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2OC)C1=O
Aliases
BDBM242580 (preferred) (S)芒鈧€漀芒鈧€漑(S)-1-(2-Methoxy-benzyl)-5-(3-methyl-butyryl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl]-2-methylamino-propionamide hydrochloride (source_name) BDBM242580 (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:BDBM242580 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242580 Open - 10.7270/Q2W097X3
PubChem CID118086576 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]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2ccccc2OC)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011744/BDB011744.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011744/BDB011744.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011744/BDB011744.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011744/BDB011744.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011744/BDB011744.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242580 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242580 IC50 3165 nM Low DOI: 10.7270/Q2W097X3 1