E3Docker 2.0

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US9603889, Example 24

E3L013781

Internal ID: BDB013781

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB013781/BDB013781.sdf

Basic Properties

Compound ID

E3L013781

Internal ID

BDB013781

Molecular formula

C62H83N9O8

Molecular weight

1082.401000

Exact mass

1081.636461

XLogP

5.9092

TPSA

210.6200

HBA / HBD

10 / 6

Rotatable bonds

Heavy atoms / rings

79 / 7

Activity summary

IC50 unknown 60.00000000 nM
4 activity record(s) imported

InChIKey

NNUBYITXSVFHFX-VWJDLKNGSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)c3ccccc3OC)cc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C

Aliases

BDBM312113 (preferred) US9603889, Example 24 (source_name) BDBM312113 (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:BDBM312113	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:BDBM312113	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:BDBM312113	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM312113	Open	-	10.7270/Q2C53NXV
PubChem	CID138106629	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(NC(=O)c2ccc(CN(C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)c3ccccc3OC)cc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013781/BDB013781.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013781/BDB013781.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013781/BDB013781.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013781/BDB013781.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013781/BDB013781.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 P98170 E3 ligase component	BindingDB:BDBM312113	IC50	130 nM	Moderate	DOI: 10.7270/Q2C53NXV	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM312113	IC50	130 nM	Moderate	DOI: 10.7270/Q2C53NXV	1
E3 ubiquitin-protein ligase XIAP Q13490 E3 ligase component	BindingDB:BDBM312113	IC50	60 nM	High	DOI: 10.7270/Q2C53NXV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM312113	IC50	60 nM	High	DOI: 10.7270/Q2C53NXV	1