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BDBM242864

E3L011920
Internal ID: BDB011920
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011920/BDB011920.sdf
Basic Properties
Compound ID
E3L011920
Internal ID
BDB011920
Molecular formula
C25H30F2N4O4
Molecular weight
488.535000
Exact mass
488.223512
XLogP
2.1569
TPSA
99.7700
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 93.00000000 nM
2 activity record(s) imported
InChIKey
QGADRPOVIYDVNE-AUKWGBGVSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F)[C@@H](C)OC
Aliases
BDBM242864 (preferred) (1S)-N-(2,6-difluorophenyl)-2-[(2S,3R)-3-methoxy-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (source_name) BDBM242864 (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:BDBM242864 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242864 Open - 10.7270/Q23F4NJK
PubChem CID73295228 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)[C@@H](C)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB011920/BDB011920.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011920/BDB011920.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011920/BDB011920.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011920/BDB011920.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011920/BDB011920.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242864 IC50 93 nM High DOI: 10.7270/Q23F4NJK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242864 IC50 >54800 nM Low DOI: 10.7270/Q23F4NJK 1