< Back to small molecule database

BDBM242664

E3L011820
Internal ID: BDB011820
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011820/BDB011820.sdf
Basic Properties
Compound ID
E3L011820
Internal ID
BDB011820
Molecular formula
C33H32N4O4
Molecular weight
548.643000
Exact mass
548.242356
XLogP
4.3764
TPSA
112.8100
HBA / HBD
5 / 2
Rotatable bonds
6
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 26.00000000 nM
2 activity record(s) imported
InChIKey
HDRZXKUDFVCNST-KMRXNPHXSA-N
SMILES
CC(=O)c1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3c(C)ccc4ccccc34)c3ccccc32)cc1
Aliases
BDBM242664 (preferred) (S)芒鈧€漀芒鈧€?(S)-5-(4-acetylbenzoyl)-1-((2-methylnaphthalen-1-yl)methyl)-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazepin-3-yl)-2-aminopropanamide hydrochloride (source_name) BDBM242664 (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:BDBM242664 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242664 Open - 10.7270/Q2W097X3
PubChem CID118077246 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1ccc(C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3c(C)ccc4ccccc34)c3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011820/BDB011820.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011820/BDB011820.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011820/BDB011820.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011820/BDB011820.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011820/BDB011820.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242664 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242664 IC50 26 nM High DOI: 10.7270/Q2W097X3 1