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BDBM44255

E3L002300
Internal ID: BDB002300
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002300/BDB002300.sdf
Basic Properties
Compound ID
E3L002300
Internal ID
BDB002300
Molecular formula
C28H38N4O3
Molecular weight
478.637000
Exact mass
478.294391
XLogP
3.0220
TPSA
90.5400
HBA / HBD
4 / 3
Rotatable bonds
8
Heavy atoms / rings
35 / 3
Activity summary
IC50 unknown 1500.00000000 nM
2 activity record(s) imported
InChIKey
IJVMSMRIOSLRIP-DGUFBMEBSA-N
SMILES
CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)(C)C
Aliases
BDBM44255 (preferred) (2S)-1-[(2S)-3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide;2,2,2-tris(fluoranyl)ethanoic acid (source_name) BDBM44255 (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:BDBM44255 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM44255 Open - 10.7270/Q2FN14KV; 10.7270/Q29W0CWK
PubChem CID25181251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002300/BDB002300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002300/BDB002300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002300/BDB002300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002300/BDB002300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002300/BDB002300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44255 IC50 3700 nM Low DOI: 10.7270/Q2FN14KV 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM44255 IC50 1500 nM Low DOI: 10.7270/Q29W0CWK 1