E3Docker 2.0

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US9605022, Example 16

E3L013820

Internal ID: BDB013820

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB013820/BDB013820.sdf

Basic Properties

Compound ID

E3L013820

Internal ID

BDB013820

Molecular formula

C90H111N17O16

Molecular weight

1686.981000

Exact mass

1685.839470

XLogP

8.2406

TPSA

404.2700

HBA / HBD

21 / 6

Rotatable bonds

Heavy atoms / rings

123 / 14

Activity summary

IC50 unknown 2.20000000 nM
4 activity record(s) imported

InChIKey

AQTZITKPGZRNPV-HBIGXWQSSA-N

SMILES

COC(=O)[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(nn2)COc2ccc(cc2)C[C@@H](C#N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(nn2)COc2ccc1cc2

Aliases

BDBM312987 (preferred) US9605022, Example 16 (source_name) BDBM312987 (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:BDBM312987	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:BDBM312987	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:BDBM312987	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM312987	Open	-	10.7270/Q2959KMN
PubChem	CID118428896	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Reference	COC(=O)[C@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(nn2)COc2ccc(cc2)C[C@@H](C#N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)n2cc(nn2)COc2ccc1cc2	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013820/BDB013820.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013820/BDB013820.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013820/BDB013820.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013820/BDB013820.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013820/BDB013820.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM312987	IC50	4.4 nM	Very high	DOI: 10.7270/Q2959KMN	1
Baculoviral IAP repeat-containing protein 3 P98170 E3 ligase component	BindingDB:BDBM312987	IC50	4.4 nM	Very high	DOI: 10.7270/Q2959KMN	1
E3 ubiquitin-protein ligase XIAP Q13490 E3 ligase component	BindingDB:BDBM312987	IC50	2.2 nM	Very high	DOI: 10.7270/Q2959KMN	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM312987	IC50	2.2 nM	Very high	DOI: 10.7270/Q2959KMN	1