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BDBM50112346

E3L046002

Internal ID: BDB046002

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489

Structure

/e3_file/ligand_db/generated/BDB046002/BDB046002.sdf

Basic Properties

Compound ID

E3L046002

Internal ID

BDB046002

Molecular formula

C83H106N14O14S

Molecular weight

1555.912000

Exact mass

1554.773365

XLogP

5.6966

TPSA

371.9200

HBA / HBD

17 / 10

Rotatable bonds

Heavy atoms / rings

112 / 14

Activity summary

IC50 unknown 3.00000000 nM
3 activity record(s) imported

InChIKey

MLQVQPMTZJBGEY-VGEDNRJQSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)C[C@@H](NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C

Aliases

BDBM50112346 (preferred) BDBM50112346 (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:BDBM50112346	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:BDBM50112346	medium ; target=Baculoviral IAP repeat-containing protein 3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM50112346	Open	-	10.1021/acsmedchemlett.5b00091 PMID: 26191364

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)C[C@@H](NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046002/BDB046002.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046002/BDB046002.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB046002/BDB046002.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046002/BDB046002.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB046002/BDB046002.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM50112346	IC50	3 nM	Very high	DOI: 10.1021/acsmedchemlett.5b00091 PMID: 26191364	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50112346	IC50	3.5 nM	Very high	DOI: 10.1021/acsmedchemlett.5b00091 PMID: 26191364	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM50112346	EC50	9.4 nM	Very high	DOI: 10.1021/acsmedchemlett.5b00091 PMID: 26191364	1