< Back to small molecule database

BDBM242869

E3L011925
Internal ID: BDB011925
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB011925/BDB011925.sdf
Basic Properties
Compound ID
E3L011925
Internal ID
BDB011925
Molecular formula
C25H29F3N4O3
Molecular weight
490.526000
Exact mass
490.219175
XLogP
2.9171
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 2353.00000000 nM
2 activity record(s) imported
InChIKey
RRQHSAJDWNSTCR-PRPYNDMISA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2ccc(F)cc2[C@@H]1C(=O)Nc1c(F)cccc1F)C(C)C
Aliases
BDBM242869 (preferred) (1R)-N-(2,6-difluorophenyl)-7-fluoro-2-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (source_name) BDBM242869 (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:BDBM242869 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM242869 Open - 10.7270/Q23F4NJK
PubChem CID90070335 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)N1CCc2ccc(F)cc2[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/BDB011925/BDB011925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB011925/BDB011925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB011925/BDB011925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB011925/BDB011925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB011925/BDB011925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242869 IC50 2353 nM Low DOI: 10.7270/Q23F4NJK 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM242869 IC50 >54800 nM Low DOI: 10.7270/Q23F4NJK 1