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US20250002493, Embodiment 55

E3L035355
Internal ID: BDB035355
Activity data available Local docking-ready structure
Dock with P98170 Dock with Q13489 Dock with Q13490
Structure
/e3_file/ligand_db/generated/BDB035355/BDB035355.sdf
Basic Properties
Compound ID
E3L035355
Internal ID
BDB035355
Molecular formula
C26H34F2N4O3
Molecular weight
488.579000
Exact mass
488.259897
XLogP
2.7651
TPSA
83.4400
HBA / HBD
4 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 3
Activity summary
Ki unknown 0.80000000 nM
3 activity record(s) imported
InChIKey
XVRNAIWVXGNREC-OYHNWAKOSA-N
SMILES
CCn1c2c(cc(Cc3ccc(F)cc3F)c1=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CC2
Aliases
BDBM710529 (preferred) US20250002493, Embodiment 55 (source_name) BDBM710529 (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:BDBM710529 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:BDBM710529 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:BDBM710529 medium
; target=Baculoviral IAP repeat-containing protein 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM710529 Open - 10.7270/Q2VD740T
PubChem CID175664861 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c2c(cc(Cc3ccc(F)cc3F)c1=O)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB035355/BDB035355.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB035355/BDB035355.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB035355/BDB035355.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB035355/BDB035355.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB035355/BDB035355.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Baculoviral IAP repeat-containing protein 2
Q13490
E3 ligase component 		BindingDB:BDBM710529 Ki 0.8 nM Very high DOI: 10.7270/Q2VD740T 1
Baculoviral IAP repeat-containing protein 3
Q13489
E3 ligase component 		BindingDB:BDBM710529 Ki 1.6 nM Very high DOI: 10.7270/Q2VD740T 1
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM710529 Ki 12 nM High DOI: 10.7270/Q2VD740T 1