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BDBM242828

E3L011884
Internal ID: BDB011884
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011884/BDB011884.sdf
Basic Properties
Compound ID
E3L011884
Internal ID
BDB011884
Molecular formula
C28H34F2N4O3
Molecular weight
512.601000
Exact mass
512.259897
XLogP
3.7023
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 26.00000000 nM
2 activity record(s) imported
InChIKey
OGFVMPVCWFREMI-XPEQFSOGSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCCCC1
Aliases
BDBM242828 (preferred) (1S)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-(2,6-difluorophenyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide (source_name) BDBM242828 (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:BDBM242828 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242828 Open - 10.7270/Q23F4NJK
PubChem CID73295402 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)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011884/BDB011884.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011884/BDB011884.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011884/BDB011884.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011884/BDB011884.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011884/BDB011884.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242828 IC50 26 nM High DOI: 10.7270/Q23F4NJK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242828 IC50 46800 nM Low DOI: 10.7270/Q23F4NJK 1