E3Docker 2.0

< Back to small molecule database

US9603889, Example 21

E3L013778

Internal ID: BDB013778

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13489 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB013778/BDB013778.sdf

Basic Properties

Compound ID

E3L013778

Internal ID

BDB013778

Molecular formula

C68H87N9O7

Molecular weight

1142.500000

Exact mass

1141.672846

XLogP

7.3600

TPSA

201.3900

HBA / HBD

9 / 6

Rotatable bonds

Heavy atoms / rings

84 / 8

Activity summary

IC50 unknown 290.00000000 nM
4 activity record(s) imported

InChIKey

CYHTUCVQCYTOFX-LRGHKLHQSA-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)C(c3ccccc3)c3ccccc3)cc2)C[C@H]1C(=O)NC1CCCc2ccccc21)C(C)(C)C

Aliases

BDBM312110 (preferred) US9603889, Example 21 (source_name) BDBM312110 (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:BDBM312110	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:BDBM312110	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:BDBM312110	medium ; target=E3 ubiquitin-protein ligase XIAP

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM312110	Open	-	10.7270/Q2C53NXV
PubChem	CID138106626	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)C(c3ccccc3)c3ccccc3)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/BDB013778/BDB013778.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013778/BDB013778.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB013778/BDB013778.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013778/BDB013778.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB013778/BDB013778.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM312110	IC50	290 nM	Moderate	DOI: 10.7270/Q2C53NXV	1
Baculoviral IAP repeat-containing protein 3 P98170 E3 ligase component	BindingDB:BDBM312110	IC50	290 nM	Moderate	DOI: 10.7270/Q2C53NXV	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM312110	IC50	2830 nM	Low	DOI: 10.7270/Q2C53NXV	1
E3 ubiquitin-protein ligase XIAP Q13490 E3 ligase component	BindingDB:BDBM312110	IC50	2830 nM	Low	DOI: 10.7270/Q2C53NXV	1