< Back to small molecule database

BDBM237648

E3L011530
Internal ID: BDB011530
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011530/BDB011530.sdf
Basic Properties
Compound ID
E3L011530
Internal ID
BDB011530
Molecular formula
C23H28N4O5S
Molecular weight
472.567000
Exact mass
472.178041
XLogP
0.9801
TPSA
108.0500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 1737.00000000 nM
2 activity record(s) imported
InChIKey
IVBUOINKIBZNHL-KXBFYZLASA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1COc2ccccc2N(Cc2cccc3c2CN(S(C)(=O)=O)C3)C1=O
Aliases
BDBM237648 (preferred) (2S)-2-(methylamino)-N-[(3S)-5-[(2-methylsulfonyl-1,3-dihydroisoindol-4-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]propanamide (source_name) BDBM237648 (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:BDBM237648 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM237648 Open - 10.7270/Q2X92968
PubChem CID90060610 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]1COc2ccccc2N(Cc2cccc3c2CN(S(C)(=O)=O)C3)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011530/BDB011530.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011530/BDB011530.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011530/BDB011530.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011530/BDB011530.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011530/BDB011530.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237648 IC50 53210 nM Low DOI: 10.7270/Q2X92968 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM237648 IC50 1737 nM Low DOI: 10.7270/Q2X92968 1