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US20250002493, Embodiment 41

E3L035345
Internal ID: BDB035345
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB035345/BDB035345.sdf
Basic Properties
Compound ID
E3L035345
Internal ID
BDB035345
Molecular formula
C28H36F2N4O3
Molecular weight
514.617000
Exact mass
514.275547
XLogP
3.4720
TPSA
83.4400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 4
Activity summary
Ki unknown 1.90000000 nM
3 activity record(s) imported
InChIKey
IROQAXMCBOSTSD-GKVSMKOHSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C)(C)c2cc(=O)n(Cc3ccc(F)cc3F)cc21)C1CCCCC1
Aliases
BDBM710519 (preferred) US20250002493, Embodiment 41 (source_name) BDBM710519 (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:BDBM710519 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:BDBM710519 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:BDBM710519 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710519 Open - 10.7270/Q2VD740T
PubChem CID175664853 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)N1CC(C)(C)c2cc(=O)n(Cc3ccc(F)cc3F)cc21)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035345/BDB035345.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035345/BDB035345.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035345/BDB035345.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035345/BDB035345.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035345/BDB035345.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM710519 Ki 1.9 nM Very high DOI: 10.7270/Q2VD740T 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM710519 Ki 5.7 nM Very high DOI: 10.7270/Q2VD740T 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM710519 Ki 208 nM Moderate DOI: 10.7270/Q2VD740T 1