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BDBM242616

E3L011774
Internal ID: BDB011774
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011774/BDB011774.sdf
Basic Properties
Compound ID
E3L011774
Internal ID
BDB011774
Molecular formula
C34H34N4O4
Molecular weight
562.670000
Exact mass
562.258006
XLogP
4.3712
TPSA
98.8200
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 173.00000000 nM
2 activity record(s) imported
InChIKey
NVXMSTOAPJLPRH-ZTOMLWHTSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(C)=O)cc2)c2ccccc2N(CCc2cccc3ccccc23)C1=O
Aliases
BDBM242616 (preferred) (S)-N-((S)-5-(4-acetylbenzoyl)-1-(2-(naphthalen-1-yl)ethyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-(methylamino)propanamide (source_name) BDBM242616 (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:BDBM242616 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242616 Open - 10.7270/Q2W097X3
PubChem CID118086253 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)c2ccc(C(C)=O)cc2)c2ccccc2N(CCc2cccc3ccccc23)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011774/BDB011774.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011774/BDB011774.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011774/BDB011774.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011774/BDB011774.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011774/BDB011774.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242616 IC50 7423 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242616 IC50 173 nM Moderate DOI: 10.7270/Q2W097X3 1