E3Docker 2.0

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US9783573, Example 36

E3L015306

Internal ID: BDB015306

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB015306/BDB015306.sdf

Basic Properties

Compound ID

E3L015306

Internal ID

BDB015306

Molecular formula

C66H88N10O8

Molecular weight

1149.492000

Exact mass

1148.678660

XLogP

6.5829

TPSA

239.2800

HBA / HBD

10 / 8

Rotatable bonds

Heavy atoms / rings

84 / 8

Activity summary

IC50 unknown 190.00000000 nM
4 activity record(s) imported

InChIKey

JWXXLHIYUTWEMB-PPQBKDOFSA-N

SMILES

CCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(C(=O)NC4CC(C(=O)NC5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)(C)C)C4)cc3)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C

Aliases

BDBM345186 (preferred) US9783573, Example 36 (source_name) BDBM345186 (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:BDBM345186	medium ; target=Baculoviral IAP repeat-containing protein 3; E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM345186	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:BDBM345186	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM345186	Open	-	10.7270/Q24B33FH
PubChem	CID138961790	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(C(=O)NC4CC(C(=O)NC5CCCc6ccccc65)N(C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)(C)C)C4)cc3)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB015306/BDB015306.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB015306/BDB015306.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB015306/BDB015306.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB015306/BDB015306.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB015306/BDB015306.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM345186	IC50	190 nM	Moderate	DOI: 10.7270/Q24B33FH	1
Baculoviral IAP repeat-containing protein 3 P98170 E3 ligase component	BindingDB:BDBM345186	IC50	190 nM	Moderate	DOI: 10.7270/Q24B33FH	1
E3 ubiquitin-protein ligase XIAP Q13490 E3 ligase component	BindingDB:BDBM345186	IC50	1900 nM	Low	DOI: 10.7270/Q24B33FH	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM345186	IC50	1900 nM	Low	DOI: 10.7270/Q24B33FH	1