E3Docker 2.0

1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 24a

E3L001589

Internal ID: BDB001589

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB001589/BDB001589.sdf

Basic Properties

Compound ID

E3L001589

Internal ID

BDB001589

Molecular formula

C29H39N5O5S

Molecular weight

569.728000

Exact mass

569.267190

XLogP

1.4331

TPSA

150.7000

HBA / HBD

6 / 4

Rotatable bonds

Heavy atoms / rings

40 / 4

Activity summary

IC50 unknown 240.00000000 nM
2 activity record(s) imported

InChIKey

NBFJVEWYOWDDRD-VEGWMBEDSA-N

SMILES

CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNS(C)(=O)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1

Aliases

BDBM32596 (preferred) 1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 24a (source_name) BDBM32596 (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:BDBM32596	medium ; target=E3 ubiquitin-protein ligase XIAP
Q13489	BIRC3;API2;MIHC;RNF49 Baculoviral IAP repeat-containing protein 3	reported_binder	bindingdb_reported	Yes	No	low	BindingDB:BDBM32596	medium ; target=Baculoviral IAP repeat-containing protein 3

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM32596	Open	-	10.1016/j.bmc.2009.07.009 PMID: 19620011
PubChem	CID44237057	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNS(C)(=O)=O)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001589/BDB001589.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001589/BDB001589.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001589/BDB001589.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001589/BDB001589.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001589/BDB001589.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM32596	IC50	360 nM	Moderate	DOI: 10.1016/j.bmc.2009.07.009 PMID: 19620011	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM32596	IC50	240 nM	Moderate	DOI: 10.1016/j.bmc.2009.07.009 PMID: 19620011	1