< Back to small molecule database

US20250002493, Embodiment 29

E3L035340
Internal ID: BDB035340
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB035340/BDB035340.sdf
Basic Properties
Compound ID
E3L035340
Internal ID
BDB035340
Molecular formula
C26H33FN4O3
Molecular weight
471.591305
Exact mass
471.272499
XLogP
2.5978
TPSA
83.4400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 1.00000000 nM
3 activity record(s) imported
InChIKey
RCNUEUPZWQGQLB-FFCWOPMGSA-N
SMILES
[2H]C([2H])([2H])N[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2cc(=O)n(Cc3ccc(F)cc3)cc21)C1CCCCC1
Aliases
BDBM710514 (preferred) US20250002493, Embodiment 29 (source_name) BDBM710514 (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:BDBM710514 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:BDBM710514 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:BDBM710514 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710514 Open - 10.7270/Q2VD740T
PubChem CID175664848 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])([2H])N[C@@H](C)C(=O)N[C@H](C(=O)N1CCc2cc(=O)n(Cc3ccc(F)cc3)cc21)C1CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035340/BDB035340.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035340/BDB035340.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035340/BDB035340.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035340/BDB035340.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035340/BDB035340.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM710514 Ki 1 nM Very high DOI: 10.7270/Q2VD740T 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM710514 Ki 4 nM Very high DOI: 10.7270/Q2VD740T 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM710514 Ki 77 nM High DOI: 10.7270/Q2VD740T 1