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US20250002493, Embodiment 18

E3L035338
Internal ID: BDB035338
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB035338/BDB035338.sdf
Basic Properties
Compound ID
E3L035338
Internal ID
BDB035338
Molecular formula
C26H32F2N4O3
Molecular weight
486.563000
Exact mass
486.244247
XLogP
2.7369
TPSA
83.4400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
Ki unknown 1.30000000 nM
3 activity record(s) imported
InChIKey
MJLJDBKOWQTSOM-FYSMJZIKSA-N
SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2cc(=O)n(Cc3ccc(F)cc3F)cc21)C1CCCCC1
Aliases
BDBM710512 (preferred) US20250002493, Embodiment 18 (source_name) BDBM710512 (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:BDBM710512 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:BDBM710512 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:BDBM710512 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710512 Open - 10.7270/Q2VD740T
PubChem CID175664846 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)N1CCc2cc(=O)n(Cc3ccc(F)cc3F)cc21)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035338/BDB035338.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035338/BDB035338.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035338/BDB035338.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035338/BDB035338.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035338/BDB035338.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM710512 Ki 1.3 nM Very high DOI: 10.7270/Q2VD740T 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM710512 Ki 3.2 nM Very high DOI: 10.7270/Q2VD740T 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM710512 Ki 73 nM High DOI: 10.7270/Q2VD740T 1