E3Docker 2.0

1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 36b

E3L001601

Internal ID: BDB001601

Activity data available Local docking-ready structure

Structure

/e3_file/ligand_db/generated/BDB001601/BDB001601.sdf

Basic Properties

Compound ID

E3L001601

Internal ID

BDB001601

Molecular formula

C36H43N5O4

Molecular weight

609.771000

Exact mass

609.331505

XLogP

3.5746

TPSA

119.6400

HBA / HBD

5 / 4

Rotatable bonds

Heavy atoms / rings

45 / 5

Activity summary

IC50 unknown 1.40000000 nM
3 activity record(s) imported

InChIKey

OXPBXFHQSIRUSU-HVSNEVFASA-N

SMILES

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

Aliases

BDBM32609 (preferred) 1-Aza-2-oxobicyclo[5.3.0]decane scaffold, 36b (source_name) BDBM32609 (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:BDBM32609	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:BDBM32609	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:BDBM32609	medium ; target=Baculoviral IAP repeat-containing protein 2

Sources and Literature

Source	Source ID	Source URL	Download URL	DOI / PMID
BindingDB	BDBM32609	Open	-	10.1016/j.bmc.2009.07.009; 10.1016/j.bmcl.2017.04.032 PMID: 19620011; 28434765
PubChem	CID44237069	Open	-

Structure Files

Kind	Format	Status	Docking use	File / link	Preparation note
canonical_2d	SMILES	raw	Docking-ready	CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1	keep_bindingdb_unique
generated_3d	SDF	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001601/BDB001601.sdf	Generated from canonical SMILES
generated_3d	MOL2	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001601/BDB001601.mol2	Generated from canonical SMILES
docking_ready	PDBQT	prepared	Docking-ready	public/e3_file/ligand_db/generated/BDB001601/BDB001601.pdbqt	Generated from canonical SMILES
image	PNG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001601/BDB001601.png	Generated from canonical SMILES
image	SVG	prepared	Reference	public/e3_file/ligand_db/generated/BDB001601/BDB001601.svg	Generated from canonical SMILES

Activity

Target	Source	Assay	Result	Potency	Literature	Records
Baculoviral IAP repeat-containing protein 2 Q13490 E3 ligase component	BindingDB:BDBM32609	IC50	1.4 nM	Very high	DOI: 10.1016/j.bmcl.2017.04.032 PMID: 28434765	1
Baculoviral IAP repeat-containing protein 3 Q13489 E3 ligase component	BindingDB:BDBM32609	IC50	120 nM	Moderate	DOI: 10.1016/j.bmc.2009.07.009 PMID: 19620011	1
E3 ubiquitin-protein ligase XIAP P98170 E3 ligase component	BindingDB:BDBM32609	IC50	55 nM	High	DOI: 10.1016/j.bmc.2009.07.009 PMID: 19620011	1