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BDBM242585

E3L011747
Internal ID: BDB011747
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011747/BDB011747.sdf
Basic Properties
Compound ID
E3L011747
Internal ID
BDB011747
Molecular formula
C32H32N4O3
Molecular weight
520.633000
Exact mass
520.247441
XLogP
4.8425
TPSA
81.7500
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 69.00000000 nM
2 activity record(s) imported
InChIKey
WQTWHRXSRYKUOM-QUWDGAPNSA-N
SMILES
CC[C@H](NC)C(=O)NC1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2N(c2ccccc2)C1=O
Aliases
BDBM242585 (preferred) (2S)-2-(methylamino)-N-(1-((2-methylnaphthalen-1-yl)methyl)-2,4-dioxo-5-phenyl-2,3,4,5-tetrahydro-1H-benzo[b][1,4]diazcpin-3-yl)butanamide (source_name) BDBM242585 (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:BDBM242585 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242585 Open - 10.7270/Q2W097X3
PubChem CID118076750 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@H](NC)C(=O)NC1C(=O)N(Cc2c(C)ccc3ccccc23)c2ccccc2N(c2ccccc2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011747/BDB011747.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011747/BDB011747.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011747/BDB011747.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011747/BDB011747.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011747/BDB011747.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242585 IC50 69 nM High DOI: 10.7270/Q2W097X3 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242585 IC50 >54800 nM Low DOI: 10.7270/Q2W097X3 1