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US20250002493, Embodiment 57

E3L035357
Internal ID: BDB035357
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB035357/BDB035357.sdf
Basic Properties
Compound ID
E3L035357
Internal ID
BDB035357
Molecular formula
C26H31F5N4O3
Molecular weight
542.549000
Exact mass
542.231632
XLogP
3.3075
TPSA
83.4400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 3
Activity summary
Ki unknown 1.30000000 nM
3 activity record(s) imported
InChIKey
FLOFERYEJWPXFA-LHSJRXKWSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2c1cc(Cc1ccc(F)cc1F)c(=O)n2CC(F)(F)F)C(C)(C)C
Aliases
BDBM710531 (preferred) US20250002493, Embodiment 57 (source_name) BDBM710531 (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:BDBM710531 medium
; target=E3 ubiquitin-protein ligase XIAP
Q13489 BIRC3;API2;MIHC;RNF49
Baculoviral IAP repeat-containing protein 3		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM710531 medium
; target=Baculoviral IAP repeat-containing protein 3
Q13490 BIRC2;API1;MIHB;RNF48
Baculoviral IAP repeat-containing protein 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM710531 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710531 Open - 10.7270/Q2VD740T
PubChem CID175664863 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)N1CCc2c1cc(Cc1ccc(F)cc1F)c(=O)n2CC(F)(F)F)C(C)(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035357/BDB035357.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035357/BDB035357.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035357/BDB035357.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035357/BDB035357.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035357/BDB035357.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM710531 Ki 1.3 nM Very high DOI: 10.7270/Q2VD740T 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM710531 Ki 2.1 nM Very high DOI: 10.7270/Q2VD740T 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM710531 Ki 7.1 nM Very high DOI: 10.7270/Q2VD740T 1