E3Docker 2.0

< Back to small molecule database

US10398702, Example 5

E3L017485

Internal ID: BDB017485

Activity data available Local docking-ready structure

Dock with P98170 Dock with Q13490

Structure

/e3_file/ligand_db/generated/BDB017485/BDB017485.sdf

Basic Properties

Compound ID

E3L017485

Internal ID

BDB017485

Molecular formula

C60H78FN9O6

Molecular weight

1040.339000

Exact mass

1039.605909

XLogP

5.6284

TPSA

167.6900

HBA / HBD

10 / 5

Rotatable bonds

Heavy atoms / rings

76 / 9

Activity summary

IC50 unknown 3.00000000 nM
4 activity record(s) imported

InChIKey

QICFHBQZRMLUEQ-OAYQEPMQSA-N

SMILES

CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc43)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C

Aliases

BDBM412166 (preferred) US10398702, Example 5 (source_name) BDBM412166 (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:BDBM412166	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13490	BIRC2;API1;MIHB;RNF48 Baculoviral IAP repeat-containing protein 2	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM412166	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM412166	Open	-	10.7270/Q2VH5R67
PubChem	CID139452367	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)N1Cc2cc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc43)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/BDB017485/BDB017485.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017485/BDB017485.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB017485/BDB017485.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017485/BDB017485.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB017485/BDB017485.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM412166	IC50	4 nM	Very high	DOI: 10.7270/Q2VH5R67	1
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM412166	IC50	2280 nM	Low	DOI: 10.7270/Q2VH5R67	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM412166	IC50	3 nM	Very high	DOI: 10.7270/Q2VH5R67	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM412166	IC50	1510 nM	Low	DOI: 10.7270/Q2VH5R67	1