E3Docker 2.0

US20250002493, Embodiment 42

E3L035346

Internal ID: BDB035346

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB035346/BDB035346.sdf

Basic Properties

Compound ID

E3L035346

Internal ID

BDB035346

Molecular formula

C26H34F2N4O3

Molecular weight

491.597305

Exact mass

491.278728

XLogP

2.9378

TPSA

83.4400

HBA / HBD

4 / 2

Rotatable bonds

Heavy atoms / rings

35 / 3

Activity summary

Ki unknown 1.90000000 nM
3 activity record(s) imported

InChIKey

VMJKIHXOXYMIQM-MUSUWNGGSA-N

SMILES

[2H]C([2H])([2H])N[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C)(C)c2cc(=O)n(Cc3ccc(F)cc3F)cc21)C(C)(C)C

Aliases

BDBM710520 (preferred) US20250002493, Embodiment 42 (source_name) BDBM710520 (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:BDBM710520	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:BDBM710520	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:BDBM710520	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM710520	Open	-	10.7270/Q2VD740T
PubChem	CID175664854	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)N1CC(C)(C)c2cc(=O)n(Cc3ccc(F)cc3F)cc21)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB035346/BDB035346.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB035346/BDB035346.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB035346/BDB035346.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB035346/BDB035346.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB035346/BDB035346.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM710520	Ki	1.9 nM	Very high	DOI: 10.7270/Q2VD740T	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM710520	Ki	6.7 nM	Very high	DOI: 10.7270/Q2VD740T	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM710520	Ki	185 nM	Moderate	DOI: 10.7270/Q2VD740T	1