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BDBM242872

E3L011928
Internal ID: BDB011928
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011928/BDB011928.sdf
Basic Properties
Compound ID
E3L011928
Internal ID
BDB011928
Molecular formula
C25H30F2N4O3
Molecular weight
472.536000
Exact mass
472.228597
XLogP
2.6055
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 37.00000000 nM
2 activity record(s) imported
InChIKey
ARPGUODPOBQTIF-JHVJFLLYSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C
Aliases
BDBM242872 (preferred) (S)-2-[(S)-3-methyl-2-((S)-2-methylamino-propionylamino)-butyryl]-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid (2,6-difluoro-phenyl)-amide (source_name) BDBM242872 (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:BDBM242872 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242872 Open - 10.7270/Q23F4NJK
PubChem CID73295229 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](C(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1c(F)cccc1F)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011928/BDB011928.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011928/BDB011928.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011928/BDB011928.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011928/BDB011928.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011928/BDB011928.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242872 IC50 37 nM High DOI: 10.7270/Q23F4NJK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242872 IC50 13440 nM Low DOI: 10.7270/Q23F4NJK 1