< Back to small molecule database

BDBM243142

E3L011978
Internal ID: BDB011978
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011978/BDB011978.sdf
Basic Properties
Compound ID
E3L011978
Internal ID
BDB011978
Molecular formula
C24H29N5O4
Molecular weight
451.527000
Exact mass
451.221954
XLogP
1.5060
TPSA
110.8500
HBA / HBD
5 / 3
Rotatable bonds
6
Heavy atoms / rings
33 / 3
Activity summary
IC50 unknown 434.00000000 nM
2 activity record(s) imported
InChIKey
ICDWTUVGOBRBTJ-WCJKSRRJSA-N
SMILES
CN[C@@H](C)C(=O)N[C@@H]1C(=O)N(CC(=O)Nc2ccccc2)c2ccccc2N(C(C)=O)[C@H]1C
Aliases
BDBM243142 (preferred) (S)-N-((2S,3S)-1-acetyl-2-methyl-4-oxo-5-(2-oxo-2-(phenylamino)ethyl)-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide hydrochloride (source_name) BDBM243142 (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:BDBM243142 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM243142 Open - 10.7270/Q2W097X3
PubChem CID122531450 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(CC(=O)Nc2ccccc2)c2ccccc2N(C(C)=O)[C@H]1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011978/BDB011978.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011978/BDB011978.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011978/BDB011978.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011978/BDB011978.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011978/BDB011978.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243142 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM243142 IC50 434 nM Moderate DOI: 10.7270/Q2W097X3 1