E3Docker 2.0

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US9605022, Example 12

E3L013816

Internal ID: BDB013816

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB013816/BDB013816.sdf

Basic Properties

Compound ID

E3L013816

Internal ID

BDB013816

Molecular formula

C83H101N17O15S

Molecular weight

1608.892000

Exact mass

1607.738377

XLogP

3.8120

TPSA

419.7000

HBA / HBD

20 / 10

Rotatable bonds

Heavy atoms / rings

116 / 15

Activity summary

IC50 unknown 5.70000000 nM
4 activity record(s) imported

InChIKey

QTPJJORUJRBSTP-XCZJTPFPSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@H]1C(=O)N[C@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)NS(=O)(=O)C1CC1)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C

Aliases

BDBM312978 (preferred) US9605022, Example 12 (source_name) BDBM312978 (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:BDBM312978	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:BDBM312978	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:BDBM312978	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM312978	Open	-	10.7270/Q2959KMN
PubChem	CID118428897	Open	-

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)N1CC[C@@H]2[C@H]1C(=O)N[C@@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@@H]1CCN(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@@H]1C(=O)N[C@H](Cc1ccc3ccccc3c1)C(=O)N[C@H](C(=O)NS(=O)(=O)C1CC1)Cc1ccc(cc1)OCc1cn2nn1)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013816/BDB013816.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013816/BDB013816.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013816/BDB013816.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013816/BDB013816.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013816/BDB013816.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM312978	IC50	11 nM	High	DOI: 10.7270/Q2959KMN	1
Baculoviral IAP repeat-containing protein 3 P98170 E3 ligase component	BindingDB:BDBM312978	IC50	11 nM	High	DOI: 10.7270/Q2959KMN	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM312978	IC50	5.7 nM	Very high	DOI: 10.7270/Q2959KMN	1
E3 ubiquitin-protein ligase XIAP Q13490 E3 ligase component	BindingDB:BDBM312978	IC50	5.7 nM	Very high	DOI: 10.7270/Q2959KMN	1